3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate

C14H22O6 — CID 56850898

IUPAC3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
SMILESCCC(OC(C)=O)/C(C)=C/CCOC(=O)CC(=O)OC
InChIInChI=1S/C14H22O6/c1-5-12(20-11(3)15)10(2)7-6-8-19-14(17)9-13(16)18-4/h7,12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyNWLQEQFOZQJBHP-JXMROGBWSA-N
MW286.32 g/mol
LogP1.77
Rot. Bonds8

About 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate

3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate (PubChem CID 56850898) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
PubChem CID56850898
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
SMILESCCC(OC(C)=O)/C(C)=C/CCOC(=O)CC(=O)OC
InChIInChI=1S/C14H22O6/c1-5-12(20-11(3)15)10(2)7-6-8-19-14(17)9-13(16)18-4/h7,12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyNWLQEQFOZQJBHP-JXMROGBWSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Geranyl acetoacetate
CID 5956805
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
(E)-3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate
CID 54611954
3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
CID 46230598
4,8-Dimethylnona-3,7-dien-2-yl acetate
CID 549546
[(2E,6E,9R,10E)-9-acetyloxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 44584714
3-Oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid
CID 162878133
[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
CID 163099579
2,6-Dimethylhepta-1,5-dien-3-yl acetate
CID 12774567
Diethyl butylidenepropanedioate
CID 276528
Dicyclopent-2-en-1-yl propanedioate
CID 9816117
3,7-Dimethylocta-2,6-dien-1-yl 3-oxobutanoate
CID 278476

Frequently Asked Questions

What is the IUPAC name of 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate (CID 56850898) is 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate is CCC(OC(C)=O)/C(C)=C/CCOC(=O)CC(=O)OC.
What is the InChIKey of 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate?
The InChIKey is NWLQEQFOZQJBHP-JXMROGBWSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-12(20-11(3)15)10(2)7-6-8-19-14(17)9-13(16)18-4/h7,12H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate?
3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate is sourced from PubChem (CID 56850898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).