1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate

C29H40O16 — CID 123824052

IUPAC1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
SMILESC=C(C)C(=O)OCCOC(=O)OCCOC(=O)C(C)=CCC(C)C(=O)OCCOC(=O)OC(C)C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C29H40O16/c1-18(2)23(30)37-10-11-41-27(34)22(7)45-29(36)44-17-14-40-26(33)21(6)9-8-20(5)25(32)39-13-16-43-28(35)42-15-12-38-24(31)19(3)4/h8,21-22H,1,3,9-17H2,2,4-7H3
InChIKeyNQQKZNYURXAHQQ-UHFFFAOYSA-N
MW644.62 g/mol
LogP2.52
Rot. Bonds20

About 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate

1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate (PubChem CID 123824052) has the molecular formula C29H40O16 and a molecular weight of 644.62 g/mol. Its IUPAC name is 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate.

Molecular Properties

Compound Name1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
PubChem CID123824052
Molecular FormulaC29H40O16
Molecular Weight644.62 g/mol
Exact Mass644.23
IUPAC Name1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
SMILESC=C(C)C(=O)OCCOC(=O)OCCOC(=O)C(C)=CCC(C)C(=O)OCCOC(=O)OC(C)C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C29H40O16/c1-18(2)23(30)37-10-11-41-27(34)22(7)45-29(36)44-17-14-40-26(33)21(6)9-8-20(5)25(32)39-13-16-43-28(35)42-15-12-38-24(31)19(3)4/h8,21-22H,1,3,9-17H2,2,4-7H3
InChIKeyNQQKZNYURXAHQQ-UHFFFAOYSA-N
XLogP2.52
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

6-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 1-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
CID 123410673
1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723107
diethyl (2S,5R)-2,5-dimethyl-2,5-dihydrooxepine-4,7-dicarboxylate
CID 102195843
methyl (2E)-2-[[(4S,5S)-5-[(E)-2-methoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanoate
CID 102344989

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate?
The IUPAC name of 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate (CID 123824052) is 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate.
What is the SMILES notation for 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate?
The canonical SMILES for 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate is C=C(C)C(=O)OCCOC(=O)OCCOC(=O)C(C)=CCC(C)C(=O)OCCOC(=O)OC(C)C(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate?
The InChIKey is NQQKZNYURXAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O16/c1-18(2)23(30)37-10-11-41-27(34)22(7)45-29(36)44-17-14-40-26(33)21(6)9-8-20(5)25(32)39-13-16-43-28(35)42-15-12-38-24(31)19(3)4/h8,21-22H,1,3,9-17H2,2,4-7H3.
What are the key properties of 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate?
1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate has a molecular weight of 644.62 g/mol, XLogP of 2.52, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate is sourced from PubChem (CID 123824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).