1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate

C14H24O4 — CID 91697929

IUPAC1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5-
InChIKeyZXVWBINETFYSQE-WAYWQWQTSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds9

About 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate

1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate (PubChem CID 91697929) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate
PubChem CID91697929
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5-
InChIKeyZXVWBINETFYSQE-WAYWQWQTSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
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

Hexenyl isobutanoate, (3Z)-
CID 5352539
cis-3-Hexenyl butanoate
CID 5352438
3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
(Z)-hex-3-enyl isobutyrate
CID 93832
3-Hexenyl 2-methylbutyrate
CID 61467
3-Hexenyl butyrate, (3E)-
CID 5352331
(3Z)-Hex-3-en-1-yl cyclopropanecarboxylate
CID 44152604
(E)-hex-3-en-1-yl 2-methylbutanoate
CID 6165108
(3E)-3-Hexen-1-yl 2-methylpropanoate
CID 6365985
Hex-3-enyl 2-ethylbutanoate
CID 6366381
3-Hexenoic acid, cyclopropylmethyl ester
CID 67151258

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate (CID 91697929) is 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate is CC/C=C\CCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate?
The InChIKey is ZXVWBINETFYSQE-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5-.
What are the key properties of 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate?
1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-hex-3-enyl] 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91697929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).