[(Z)-hex-3-enyl] octanoate

C14H26O2 — CID 5352267

IUPAC[(Z)-hex-3-enyl] octanoate
SMILESCC/C=C\CCOC(=O)CCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6-
InChIKeyDYIDDAHHUMHEEQ-VURMDHGXSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds10

About [(Z)-hex-3-enyl] octanoate

[(Z)-hex-3-enyl] octanoate (PubChem CID 5352267) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] octanoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] octanoate
PubChem CID5352267
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(Z)-hex-3-enyl] octanoate
SMILESCC/C=C\CCOC(=O)CCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6-
InChIKeyDYIDDAHHUMHEEQ-VURMDHGXSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 nonanoate
CID 86233547
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
[(E)-hept-3-enyl] pentacosanoate
CID 102118785
hex-3-enyl 8-bromooctanoate
CID 175496519
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
[(E)-dec-3-enyl] (E)-dec-5-enoate
CID 172558184
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] octanoate?
The IUPAC name of [(Z)-hex-3-enyl] octanoate (CID 5352267) is [(Z)-hex-3-enyl] octanoate.
What is the SMILES notation for [(Z)-hex-3-enyl] octanoate?
The canonical SMILES for [(Z)-hex-3-enyl] octanoate is CC/C=C\CCOC(=O)CCCCCCC.
What is the InChIKey of [(Z)-hex-3-enyl] octanoate?
The InChIKey is DYIDDAHHUMHEEQ-VURMDHGXSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6-.
What are the key properties of [(Z)-hex-3-enyl] octanoate?
[(Z)-hex-3-enyl] octanoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] octanoate is sourced from PubChem (CID 5352267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).