2-benzyldodecanoic acid

C19H30O2 — CID 14250629

IUPAC2-benzyldodecanoic acid
SMILESCCCCCCCCCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-12-15-18(19(20)21)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,20,21)
InChIKeyNWVQWDXNECNOMJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.46
Rot. Bonds12

About 2-benzyldodecanoic acid

2-benzyldodecanoic acid (PubChem CID 14250629) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-benzyldodecanoic acid.

Molecular Properties

Compound Name2-benzyldodecanoic acid
PubChem CID14250629
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-benzyldodecanoic acid
SMILESCCCCCCCCCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-12-15-18(19(20)21)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,20,21)
InChIKeyNWVQWDXNECNOMJ-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.46
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-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
CID 139659018
2-benzyl-4-hexyl-4-methyldodecanoic acid
CID 150055079
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-methylpropyl 2-benzylicosanoate
CID 70480410
2-methyldecyl 2-benzyloctanoate
CID 138503923
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-benzyldodecanoic acid?
The IUPAC name of 2-benzyldodecanoic acid (CID 14250629) is 2-benzyldodecanoic acid.
What is the SMILES notation for 2-benzyldodecanoic acid?
The canonical SMILES for 2-benzyldodecanoic acid is CCCCCCCCCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyldodecanoic acid?
The InChIKey is NWVQWDXNECNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-12-15-18(19(20)21)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,20,21).
What are the key properties of 2-benzyldodecanoic acid?
2-benzyldodecanoic acid has a molecular weight of 290.45 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyldodecanoic acid is sourced from PubChem (CID 14250629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).