2-nonyldodecanoic acid

C21H42O2 — CID 57283654

IUPAC2-nonyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCC)C(=O)O
InChIInChI=1S/C21H42O2/c1-3-5-7-9-11-13-15-17-19-20(21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyATNITWHZEXDUCC-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.36
Rot. Bonds18

About 2-nonyldodecanoic acid

2-nonyldodecanoic acid (PubChem CID 57283654) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-nonyldodecanoic acid.

Molecular Properties

Compound Name2-nonyldodecanoic acid
PubChem CID57283654
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-nonyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCC)C(=O)O
InChIInChI=1S/C21H42O2/c1-3-5-7-9-11-13-15-17-19-20(21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyATNITWHZEXDUCC-UHFFFAOYSA-N
XLogP7.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-nonyldodecanoic acid?
The IUPAC name of 2-nonyldodecanoic acid (CID 57283654) is 2-nonyldodecanoic acid.
What is the SMILES notation for 2-nonyldodecanoic acid?
The canonical SMILES for 2-nonyldodecanoic acid is CCCCCCCCCCC(CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-nonyldodecanoic acid?
The InChIKey is ATNITWHZEXDUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-5-7-9-11-13-15-17-19-20(21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 2-nonyldodecanoic acid?
2-nonyldodecanoic acid has a molecular weight of 326.57 g/mol, XLogP of 7.36, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyldodecanoic acid is sourced from PubChem (CID 57283654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).