4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate

C20H36O4 — CID 91698307

IUPAC4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-6-8-10-11-12-14-18(3)24-20(22)16-15-19(21)23-17-13-9-7-5-2/h9,13,18H,4-8,10-12,14-17H2,1-3H3/b13-9-
InChIKeyBXOLVHPBZSKMHV-LCYFTJDESA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds15

About 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate

4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate (PubChem CID 91698307) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate
PubChem CID91698307
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-6-8-10-11-12-14-18(3)24-20(22)16-15-19(21)23-17-13-9-7-5-2/h9,13,18H,4-8,10-12,14-17H2,1-3H3/b13-9-
InChIKeyBXOLVHPBZSKMHV-LCYFTJDESA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate with MolForge

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Related Compounds

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
Seselidiol Diacetate
CID 14753642
(12Z,14E)-16-pentyl-1-oxacyclohexadeca-12,14-dien-2-one
CID 13724058
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-acetyloxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390705
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
CID 23655276
1-O-ethyl 4-O-[(2R)-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] butanedioate
CID 101631113
methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
CID 162889134
methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894314
1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
CID 162910677
[(9Z,12Z)-octadeca-9,12-dienyl] (9R,10E,16Z)-9-acetyloxyoctadeca-10,16-dien-12,14-diynoate
CID 162961129
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
2-Butyroxy-8-heptadecene
CID 91338717

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate (CID 91698307) is 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate is CCC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate?
The InChIKey is BXOLVHPBZSKMHV-LCYFTJDESA-N. The full InChI is InChI=1S/C20H36O4/c1-4-6-8-10-11-12-14-18(3)24-20(22)16-15-19(21)23-17-13-9-7-5-2/h9,13,18H,4-8,10-12,14-17H2,1-3H3/b13-9-.
What are the key properties of 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate?
4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-[(Z)-hex-2-enyl] butanedioate is sourced from PubChem (CID 91698307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).