hex-2-enyl dodecanoate

C18H34O2 — CID 557546

IUPAChex-2-enyl dodecanoate
SMILESCCCC=CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h8,15H,3-7,9-14,16-17H2,1-2H3
InChIKeyRTTISBGEPJMJAZ-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.81
Rot. Bonds14

About hex-2-enyl dodecanoate

hex-2-enyl dodecanoate (PubChem CID 557546) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is hex-2-enyl dodecanoate.

Molecular Properties

Compound Namehex-2-enyl dodecanoate
PubChem CID557546
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namehex-2-enyl dodecanoate
SMILESCCCC=CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h8,15H,3-7,9-14,16-17H2,1-2H3
InChIKeyRTTISBGEPJMJAZ-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of hex-2-enyl dodecanoate?
The IUPAC name of hex-2-enyl dodecanoate (CID 557546) is hex-2-enyl dodecanoate.
What is the SMILES notation for hex-2-enyl dodecanoate?
The canonical SMILES for hex-2-enyl dodecanoate is CCCC=CCOC(=O)CCCCCCCCCCC.
What is the InChIKey of hex-2-enyl dodecanoate?
The InChIKey is RTTISBGEPJMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h8,15H,3-7,9-14,16-17H2,1-2H3.
What are the key properties of hex-2-enyl dodecanoate?
hex-2-enyl dodecanoate has a molecular weight of 282.47 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl dodecanoate is sourced from PubChem (CID 557546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).