2-propyloctadec-5-enoic acid

C21H40O2 — CID 141120150

IUPAC2-propyloctadec-5-enoic acid
SMILESCCCCCCCCCCCCC=CCCC(CCC)C(=O)O
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h15-16,20H,3-14,17-19H2,1-2H3,(H,22,23)
InChIKeyPZVMRPSOOHRUDI-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.13
Rot. Bonds17

About 2-propyloctadec-5-enoic acid

2-propyloctadec-5-enoic acid (PubChem CID 141120150) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-propyloctadec-5-enoic acid.

Molecular Properties

Compound Name2-propyloctadec-5-enoic acid
PubChem CID141120150
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-propyloctadec-5-enoic acid
SMILESCCCCCCCCCCCCC=CCCC(CCC)C(=O)O
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h15-16,20H,3-14,17-19H2,1-2H3,(H,22,23)
InChIKeyPZVMRPSOOHRUDI-UHFFFAOYSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-propylheptadec-5-enoic acid
CID 91495561
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-ethylundec-5-enoic acid
CID 169209777
2-propylhexacosa-6,8,10,12,18-pentaenoic acid
CID 123541136
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
ethyl 2-propyloctadec-5-enoate
CID 91292288
ethyl 2-propyltetradec-5-enoate
CID 154049027
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985

Frequently Asked Questions

What is the IUPAC name of 2-propyloctadec-5-enoic acid?
The IUPAC name of 2-propyloctadec-5-enoic acid (CID 141120150) is 2-propyloctadec-5-enoic acid.
What is the SMILES notation for 2-propyloctadec-5-enoic acid?
The canonical SMILES for 2-propyloctadec-5-enoic acid is CCCCCCCCCCCCC=CCCC(CCC)C(=O)O.
What is the InChIKey of 2-propyloctadec-5-enoic acid?
The InChIKey is PZVMRPSOOHRUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h15-16,20H,3-14,17-19H2,1-2H3,(H,22,23).
What are the key properties of 2-propyloctadec-5-enoic acid?
2-propyloctadec-5-enoic acid has a molecular weight of 324.55 g/mol, XLogP of 7.13, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyloctadec-5-enoic acid is sourced from PubChem (CID 141120150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).