bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one

C62H94O26 — CID 161289476

IUPACbis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCCCO)OC(=O)CCCCCO.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O=C1CCCCCO1
InChIInChI=1S/C34H52O14.C22H32O10.C6H10O2/c1-23(2)30(39)43-19-26(47-28(37)14-10-8-12-16-35)21-45-32(41)25(5)18-34(6,7)33(42)46-22-27(20-44-31(40)24(3)4)48-29(38)15-11-9-13-17-36;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;7-6-4-2-1-3-5-8-6/h26-27,35-36H,1,3,5,8-22H2,2,4,6-7H3;16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;1-5H2
InChIKeyVGDUXBWQIRSBGF-UHFFFAOYSA-N
MW1255.41 g/mol
LogP5.32
Rot. Bonds40

About bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one

bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one (PubChem CID 161289476) has the molecular formula C62H94O26 and a molecular weight of 1255.41 g/mol. Its IUPAC name is bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one.

Molecular Properties

Compound Namebis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one
PubChem CID161289476
Molecular FormulaC62H94O26
Molecular Weight1255.41 g/mol
Exact Mass1254.60
IUPAC Namebis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCCCO)OC(=O)CCCCCO.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O=C1CCCCCO1
InChIInChI=1S/C34H52O14.C22H32O10.C6H10O2/c1-23(2)30(39)43-19-26(47-28(37)14-10-8-12-16-35)21-45-32(41)25(5)18-34(6,7)33(42)46-22-27(20-44-31(40)24(3)4)48-29(38)15-11-9-13-17-36;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;7-6-4-2-1-3-5-8-6/h26-27,35-36H,1,3,5,8-22H2,2,4,6-7H3;16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;1-5H2
InChIKeyVGDUXBWQIRSBGF-UHFFFAOYSA-N
XLogP5.32
TPSA370.22 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.41
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
CID 90296522
2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
CID 158521926
5-[4-[5-[2-(4-carboxybutanoyloxy)-4-methyl-4-(2-methylprop-2-enoyloxy)pentoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-4-methyl-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxy-5-oxopentanoic acid
CID 122500983
2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
CID 170851537
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate
CID 157192719
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082
5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
1,3-dihydroxypropan-2-yl acetate;oxepan-2-one
CID 67764687
18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
CID 90397296
[2-hydroxy-3-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]butoxy]propyl] 2,2-dimethylpropanoate
CID 123927218

Frequently Asked Questions

What is the IUPAC name of bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one?
The IUPAC name of bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one (CID 161289476) is bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one.
What is the SMILES notation for bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one?
The canonical SMILES for bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one is C=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCCCO)OC(=O)CCCCCO.C=C(C)C(=O)OCC(O)COC(=O)C(=C)CC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.O=C1CCCCCO1.
What is the InChIKey of bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one?
The InChIKey is VGDUXBWQIRSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O14.C22H32O10.C6H10O2/c1-23(2)30(39)43-19-26(47-28(37)14-10-8-12-16-35)21-45-32(41)25(5)18-34(6,7)33(42)46-22-27(20-44-31(40)24(3)4)48-29(38)15-11-9-13-17-36;1-13(2)18(25)29-9-16(23)11-31-20(27)15(5)8-22(6,7)21(28)32-12-17(24)10-30-19(26)14(3)4;7-6-4-2-1-3-5-8-6/h26-27,35-36H,1,3,5,8-22H2,2,4,6-7H3;16-17,23-24H,1,3,5,8-12H2,2,4,6-7H3;1-5H2.
What are the key properties of bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one?
bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one has a molecular weight of 1255.41 g/mol, XLogP of 5.32, 40 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one is sourced from PubChem (CID 161289476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).