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

C16H28O4 — CID 91695033

IUPAC4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h7,9,14H,4-6,8,10-13H2,1-3H3/b9-7-
InChIKeyFRJKTXZPBVHCLD-CLFYSBASSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds11

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

4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate (PubChem CID 91695033) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
PubChem CID91695033
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h7,9,14H,4-6,8,10-13H2,1-3H3/b9-7-
InChIKeyFRJKTXZPBVHCLD-CLFYSBASSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate 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

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
1-O-ethyl 4-O-[(2R)-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] butanedioate
CID 101631113
Dihydropyrenophorin
CID 139583253
1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
CID 162910677
(2,10-Dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
CID 163029365
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-3-en-2-yl ester
CID 91742200
(e)-Pent-3-en-2-yl hexanoate
CID 91695015
4-Acetoxy-2-nonene
CID 21317666
Non-2-en-4-yl acetate
CID 54438194
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-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate (CID 91695033) is 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate is CC/C=C\COC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
The InChIKey is FRJKTXZPBVHCLD-CLFYSBASSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h7,9,14H,4-6,8,10-13H2,1-3H3/b9-7-.
What are the key properties of 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate?
4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-2-yl 1-O-[(Z)-pent-2-enyl] butanedioate is sourced from PubChem (CID 91695033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).