[(E)-oct-3-en-2-yl] undec-10-ynoate

C19H32O2 — CID 91697624

IUPAC[(E)-oct-3-en-2-yl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC(C)/C=C/CCCC
InChIInChI=1S/C19H32O2/c1-4-6-8-10-11-12-13-15-17-19(20)21-18(3)16-14-9-7-5-2/h1,14,16,18H,5-13,15,17H2,2-3H3/b16-14+
InChIKeyFNRWYESTOQNFSD-JQIJEIRASA-N
MW292.46 g/mol
LogP5.42
Rot. Bonds13

About [(E)-oct-3-en-2-yl] undec-10-ynoate

[(E)-oct-3-en-2-yl] undec-10-ynoate (PubChem CID 91697624) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] undec-10-ynoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] undec-10-ynoate
PubChem CID91697624
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name[(E)-oct-3-en-2-yl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC(C)/C=C/CCCC
InChIInChI=1S/C19H32O2/c1-4-6-8-10-11-12-13-15-17-19(20)21-18(3)16-14-9-7-5-2/h1,14,16,18H,5-13,15,17H2,2-3H3/b16-14+
InChIKeyFNRWYESTOQNFSD-JQIJEIRASA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hexenyl octanoate, (E)-
CID 5365136
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Ginsenoyne A linoleate
CID 131753066
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
CID 131753067
Panaxynol linoleate
CID 131753057
Panaxydol linoleate
CID 101663293
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
9,12-Octadecadienoic acid (9Z,12Z)-, 1-methylethyl ester
CID 89882

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] undec-10-ynoate?
The IUPAC name of [(E)-oct-3-en-2-yl] undec-10-ynoate (CID 91697624) is [(E)-oct-3-en-2-yl] undec-10-ynoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] undec-10-ynoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] undec-10-ynoate is C#CCCCCCCCCC(=O)OC(C)/C=C/CCCC.
What is the InChIKey of [(E)-oct-3-en-2-yl] undec-10-ynoate?
The InChIKey is FNRWYESTOQNFSD-JQIJEIRASA-N. The full InChI is InChI=1S/C19H32O2/c1-4-6-8-10-11-12-13-15-17-19(20)21-18(3)16-14-9-7-5-2/h1,14,16,18H,5-13,15,17H2,2-3H3/b16-14+.
What are the key properties of [(E)-oct-3-en-2-yl] undec-10-ynoate?
[(E)-oct-3-en-2-yl] undec-10-ynoate has a molecular weight of 292.46 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] undec-10-ynoate is sourced from PubChem (CID 91697624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).