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

C19H34O4 — CID 91695031

IUPAC4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h7,12,17H,4-6,8-11,13-16H2,1-3H3/b12-7-
InChIKeyHJDPMWYVFLGZNG-GHXNOFRVSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

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

4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate (PubChem CID 91695031) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
PubChem CID91695031
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h7,12,17H,4-6,8-11,13-16H2,1-3H3/b12-7-
InChIKeyHJDPMWYVFLGZNG-GHXNOFRVSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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'}

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Related Compounds

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
(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
1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
CID 162910677
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
2-Dotriacontyl-2,5-dihydropyran-6-one
CID 123999282
Dioleyl succinate
CID 87257062
1-Propene-1,3-tricarboxylic acid, tris(1-methylheptyl) ester
CID 5354177
Octanoic acid, oct-3-en-2-yl ester
CID 5353146
Succinic acid, dodec-2-en-1-yl but-2-en-1-yl ester
CID 91692641
Succinic acid, dodec-2-en-1-yl cis-hex-2-en-1-yl ester
CID 91692643

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate (CID 91695031) is 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate is CC/C=C\COC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The InChIKey is HJDPMWYVFLGZNG-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-8-9-10-11-13-17(3)23-19(21)15-14-18(20)22-16-12-7-5-2/h7,12,17H,4-6,8-11,13-16H2,1-3H3/b12-7-.
What are the key properties of 4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
4-O-decan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 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)-pent-2-enyl] butanedioate is sourced from PubChem (CID 91695031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).