[(E)-undec-2-enyl] undec-10-ynoate

C22H38O2 — CID 91697622

IUPAC[(E)-undec-2-enyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h2,17,19H,3,5-16,18,20-21H2,1H3/b19-17+
InChIKeyVMWNNSMMRDOOQX-HTXNQAPBSA-N
MW334.54 g/mol
LogP6.59
Rot. Bonds17

About [(E)-undec-2-enyl] undec-10-ynoate

[(E)-undec-2-enyl] undec-10-ynoate (PubChem CID 91697622) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [(E)-undec-2-enyl] undec-10-ynoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] undec-10-ynoate
PubChem CID91697622
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[(E)-undec-2-enyl] undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h2,17,19H,3,5-16,18,20-21H2,1H3/b19-17+
InChIKeyVMWNNSMMRDOOQX-HTXNQAPBSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.59
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Cetyl Oleate
CID 5377655
Stearyl oleate
CID 5365194
Oleyl Oleate
CID 5364672
Lauryl Oleate
CID 6437535
Myristyl oleate
CID 5365034
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] undec-10-ynoate?
The IUPAC name of [(E)-undec-2-enyl] undec-10-ynoate (CID 91697622) is [(E)-undec-2-enyl] undec-10-ynoate.
What is the SMILES notation for [(E)-undec-2-enyl] undec-10-ynoate?
The canonical SMILES for [(E)-undec-2-enyl] undec-10-ynoate is C#CCCCCCCCCC(=O)OC/C=C/CCCCCCCC.
What is the InChIKey of [(E)-undec-2-enyl] undec-10-ynoate?
The InChIKey is VMWNNSMMRDOOQX-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h2,17,19H,3,5-16,18,20-21H2,1H3/b19-17+.
What are the key properties of [(E)-undec-2-enyl] undec-10-ynoate?
[(E)-undec-2-enyl] undec-10-ynoate has a molecular weight of 334.54 g/mol, XLogP of 6.59, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] undec-10-ynoate is sourced from PubChem (CID 91697622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).