2-octylundec-2-enoic acid

C19H36O2 — CID 87266721

IUPAC2-octylundec-2-enoic acid
SMILESCCCCCCCCC=C(CCCCCCCC)C(=O)O
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyRYBNZKDMUJORHI-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.50
Rot. Bonds15

About 2-octylundec-2-enoic acid

2-octylundec-2-enoic acid (PubChem CID 87266721) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 2-octylundec-2-enoic acid.

Molecular Properties

Compound Name2-octylundec-2-enoic acid
PubChem CID87266721
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name2-octylundec-2-enoic acid
SMILESCCCCCCCCC=C(CCCCCCCC)C(=O)O
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21)
InChIKeyRYBNZKDMUJORHI-UHFFFAOYSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-octyldec-2-enoic acid
CID 87824483
11,11-diethyl-2-octyltridec-2-enoic acid
CID 141205952
(E)-2-(2-methoxyethyl)dec-2-enoic acid
CID 174791406
2-octadecylidenebutanedioic acid
CID 141239026
2-octylpent-2-enedioic acid
CID 78151404
2-dodecylpentadec-2-enamide
CID 173002797
9-acetyloctadec-9-enoic acid
CID 123865371
(2Z)-2-ethylideneicosanoic acid
CID 130276561
2-octadecyldocos-2-enal
CID 54072385
2-hexylidenenonanal
CID 54074680
2-nonylidenedodecanediamide
CID 154630805
2-nonadecylidenepropanedioic acid
CID 19832661

Frequently Asked Questions

What is the IUPAC name of 2-octylundec-2-enoic acid?
The IUPAC name of 2-octylundec-2-enoic acid (CID 87266721) is 2-octylundec-2-enoic acid.
What is the SMILES notation for 2-octylundec-2-enoic acid?
The canonical SMILES for 2-octylundec-2-enoic acid is CCCCCCCCC=C(CCCCCCCC)C(=O)O.
What is the InChIKey of 2-octylundec-2-enoic acid?
The InChIKey is RYBNZKDMUJORHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,20,21).
What are the key properties of 2-octylundec-2-enoic acid?
2-octylundec-2-enoic acid has a molecular weight of 296.49 g/mol, XLogP of 6.50, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylundec-2-enoic acid is sourced from PubChem (CID 87266721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).