1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate

C16H26O4 — CID 91698792

IUPAC1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3/b7-6+
InChIKeyXUSBHGXYILGJPO-VOTSOKGWSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds10

About 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91698792) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91698792
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3/b7-6+
InChIKeyXUSBHGXYILGJPO-VOTSOKGWSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Geranyl valerate
CID 5365850
2-Hexenyl pentanoate, (2E)-
CID 5352974
Neryl valerate
CID 6436375
(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
CID 6477517
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
CID 56935989
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
CID 171354118
Hex-2-en-1-yl pentanoate
CID 92571
Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91698792) is 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is XUSBHGXYILGJPO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3/b7-6+.
What are the key properties of 1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-[(E)-hex-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 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-2-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91698792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).