1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate

C18H32O4 — CID 91697938

IUPAC1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-9-11-16-22-18(20)14-12-13-17(19)21-15-10-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6-
InChIKeyYRGPTAVLLFYUTH-VURMDHGXSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds14

About 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate

1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate (PubChem CID 91697938) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate
PubChem CID91697938
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate
SMILESCC/C=C\CCOC(=O)CCCC(=O)OCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-9-11-16-22-18(20)14-12-13-17(19)21-15-10-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6-
InChIKeyYRGPTAVLLFYUTH-VURMDHGXSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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

Hex-3-enyl hexadecanoate
CID 53936829
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
Adipic acid, pentadecyl trans-hex-3-enyl ester
CID 91698000
Glutaric acid, didec-9-enyl ester
CID 53680596
Adipic acid, di(cis-non-3-enyl) ester
CID 91712114
Dihexadecyl hex-3-enedioate
CID 91114814
[(E)-hex-3-enyl] hexadecanoate
CID 19693171
Adipic acid, dec-4-enyl heptyl ester
CID 91694586
Adipic acid, dec-4-enyl octyl ester
CID 91694587
Adipic acid, dec-4-enyl nonyl ester
CID 91694617
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate (CID 91697938) is 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate is CC/C=C\CCOC(=O)CCCC(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
The InChIKey is YRGPTAVLLFYUTH-VURMDHGXSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-7-9-11-16-22-18(20)14-12-13-17(19)21-15-10-8-6-4-2/h6,8H,3-5,7,9-16H2,1-2H3/b8-6-.
What are the key properties of 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate?
1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-[(Z)-hex-3-enyl] pentanedioate is sourced from PubChem (CID 91697938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).