hex-1-enyl hexanoate

C12H22O2 — CID 54423513

IUPAChex-1-enyl hexanoate
SMILESCCCCC=COC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyWCLULVFNXDFNHL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.81
Rot. Bonds8

About hex-1-enyl hexanoate

hex-1-enyl hexanoate (PubChem CID 54423513) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hex-1-enyl hexanoate.

Molecular Properties

Compound Namehex-1-enyl hexanoate
PubChem CID54423513
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehex-1-enyl hexanoate
SMILESCCCCC=COC(=O)CCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h9,11H,3-8,10H2,1-2H3
InChIKeyWCLULVFNXDFNHL-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-hex-1-enyl] heptacosanoate
CID 102118777
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
pent-1-enyl hexanoate
CID 54364167
undec-1-enyl pentanoate
CID 150139235
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate
CID 141289628
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723

Frequently Asked Questions

What is the IUPAC name of hex-1-enyl hexanoate?
The IUPAC name of hex-1-enyl hexanoate (CID 54423513) is hex-1-enyl hexanoate.
What is the SMILES notation for hex-1-enyl hexanoate?
The canonical SMILES for hex-1-enyl hexanoate is CCCCC=COC(=O)CCCCC.
What is the InChIKey of hex-1-enyl hexanoate?
The InChIKey is WCLULVFNXDFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h9,11H,3-8,10H2,1-2H3.
What are the key properties of hex-1-enyl hexanoate?
hex-1-enyl hexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl hexanoate is sourced from PubChem (CID 54423513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).