1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate

C19H30O8 — CID 130459046

IUPAC1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC(C)C)C(=O)OC(C)CCC(C)OC(=O)CC(=O)OC(C)C
InChIInChI=1S/C19H30O8/c1-11(2)24-16(20)10-17(21)26-13(5)8-9-14(6)27-19(23)15(7)18(22)25-12(3)4/h11-14H,7-10H2,1-6H3
InChIKeyPNSKVWBBNUELSD-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.48
Rot. Bonds11

About 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate

1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate (PubChem CID 130459046) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate
PubChem CID130459046
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC(C)C)C(=O)OC(C)CCC(C)OC(=O)CC(=O)OC(C)C
InChIInChI=1S/C19H30O8/c1-11(2)24-16(20)10-17(21)26-13(5)8-9-14(6)27-19(23)15(7)18(22)25-12(3)4/h11-14H,7-10H2,1-6H3
InChIKeyPNSKVWBBNUELSD-UHFFFAOYSA-N
XLogP2.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate 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

3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
CID 141353445
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
dibutan-2-yl 2-oxobutanedioate
CID 90921286
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
CID 174599714
1-O-(1-methylsulfonylpropan-2-yl) 4-O-octan-2-yl 2-methylidenebutanedioate
CID 155255756
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
(6-amino-5-carbamoyl-6-oxohexan-2-yl) 2-methylprop-2-enoate;nitrous acid
CID 174675265
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate?
The IUPAC name of 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate (CID 130459046) is 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate?
The canonical SMILES for 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate is C=C(C(=O)OC(C)C)C(=O)OC(C)CCC(C)OC(=O)CC(=O)OC(C)C.
What is the InChIKey of 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate?
The InChIKey is PNSKVWBBNUELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8/c1-11(2)24-16(20)10-17(21)26-13(5)8-9-14(6)27-19(23)15(7)18(22)25-12(3)4/h11-14H,7-10H2,1-6H3.
What are the key properties of 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate?
1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate has a molecular weight of 386.44 g/mol, XLogP of 2.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate is sourced from PubChem (CID 130459046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).