1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate

C16H28O4 — CID 91697914

IUPAC1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-12-19-15(17)10-9-11-16(18)20-14(4)13(2)3/h5-6,13-14H,7-12H2,1-4H3/b6-5+
InChIKeyVTBPRQVYLAFGJW-AATRIKPKSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds10

About 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91697914) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91697914
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-12-19-15(17)10-9-11-16(18)20-14(4)13(2)3/h5-6,13-14H,7-12H2,1-4H3/b6-5+
InChIKeyVTBPRQVYLAFGJW-AATRIKPKSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
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 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate with MolForge

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Related Compounds

Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, (cyclohex-3-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91700438
(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 162414404
(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 162414696
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-4-enyl ester
CID 91694513
Glutaric acid, 3-methylbut-2-en-1-yl oct-3-en-2-yl ester
CID 91694910
Glutaric acid, di(trans-hex-3-enyl) ester
CID 91697828
Glutaric acid, di(hex-4-en-1-yl) ester
CID 91697836
Glutaric acid, cis-hex-3-enyl ethyl ester
CID 91697844
Glutaric acid, di(cis-hex-3-enyl) ester
CID 91697845
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, hex-4-en-1-yl but-3-yn-2-yl ester
CID 91697913

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91697914) is 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is VTBPRQVYLAFGJW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-7-8-12-19-15(17)10-9-11-16(18)20-14(4)13(2)3/h5-6,13-14H,7-12H2,1-4H3/b6-5+.
What are the key properties of 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-4-enyl] 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91697914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).