2-propylheptadecanoic acid

C20H40O2 — CID 22251985

IUPAC2-propylheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyWYCYQIZNCHAQOM-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.97
Rot. Bonds17

About 2-propylheptadecanoic acid

2-propylheptadecanoic acid (PubChem CID 22251985) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-propylheptadecanoic acid.

Molecular Properties

Compound Name2-propylheptadecanoic acid
PubChem CID22251985
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-propylheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyWYCYQIZNCHAQOM-UHFFFAOYSA-N
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.97
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-propylhexadecanoic acid
CID 10040360
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
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

Frequently Asked Questions

What is the IUPAC name of 2-propylheptadecanoic acid?
The IUPAC name of 2-propylheptadecanoic acid (CID 22251985) is 2-propylheptadecanoic acid.
What is the SMILES notation for 2-propylheptadecanoic acid?
The canonical SMILES for 2-propylheptadecanoic acid is CCCCCCCCCCCCCCCC(CCC)C(=O)O.
What is the InChIKey of 2-propylheptadecanoic acid?
The InChIKey is WYCYQIZNCHAQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22).
What are the key properties of 2-propylheptadecanoic acid?
2-propylheptadecanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.97, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylheptadecanoic acid is sourced from PubChem (CID 22251985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).