butyl tetradec-6-enoate

C18H34O2 — CID 123290881

IUPACbutyl tetradec-6-enoate
SMILESCCCCCCCC=CCCCCC(=O)OCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h11-12H,3-10,13-17H2,1-2H3
InChIKeyPHRBARKJMMDXSR-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.81
Rot. Bonds14

About butyl tetradec-6-enoate

butyl tetradec-6-enoate (PubChem CID 123290881) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is butyl tetradec-6-enoate.

Molecular Properties

Compound Namebutyl tetradec-6-enoate
PubChem CID123290881
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namebutyl tetradec-6-enoate
SMILESCCCCCCCC=CCCCCC(=O)OCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h11-12H,3-10,13-17H2,1-2H3
InChIKeyPHRBARKJMMDXSR-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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Related Compounds

butyl (Z)-docos-13-enoate
CID 6436513
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of butyl tetradec-6-enoate?
The IUPAC name of butyl tetradec-6-enoate (CID 123290881) is butyl tetradec-6-enoate.
What is the SMILES notation for butyl tetradec-6-enoate?
The canonical SMILES for butyl tetradec-6-enoate is CCCCCCCC=CCCCCC(=O)OCCCC.
What is the InChIKey of butyl tetradec-6-enoate?
The InChIKey is PHRBARKJMMDXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h11-12H,3-10,13-17H2,1-2H3.
What are the key properties of butyl tetradec-6-enoate?
butyl tetradec-6-enoate 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 butyl tetradec-6-enoate is sourced from PubChem (CID 123290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).