2-propylhexadecanoic acid

C19H38O2 — CID 10040360

IUPAC2-propylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyVQHPTXTVRPPFSN-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.58
Rot. Bonds16

About 2-propylhexadecanoic acid

2-propylhexadecanoic acid (PubChem CID 10040360) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-propylhexadecanoic acid.

Molecular Properties

Compound Name2-propylhexadecanoic acid
PubChem CID10040360
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-propylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyVQHPTXTVRPPFSN-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.58
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-propylheptadecanoic acid
CID 22251985
(2S)-2-heptyldecanoic acid
CID 171991627
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
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

Frequently Asked Questions

What is the IUPAC name of 2-propylhexadecanoic acid?
The IUPAC name of 2-propylhexadecanoic acid (CID 10040360) is 2-propylhexadecanoic acid.
What is the SMILES notation for 2-propylhexadecanoic acid?
The canonical SMILES for 2-propylhexadecanoic acid is CCCCCCCCCCCCCCC(CCC)C(=O)O.
What is the InChIKey of 2-propylhexadecanoic acid?
The InChIKey is VQHPTXTVRPPFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(16-4-2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21).
What are the key properties of 2-propylhexadecanoic acid?
2-propylhexadecanoic acid has a molecular weight of 298.51 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexadecanoic acid is sourced from PubChem (CID 10040360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).