(Z)-2-methyl-2-propyloctadec-9-enoic acid

C22H42O2 — CID 160795376

IUPAC(Z)-2-methyl-2-propyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C)(CCC)C(=O)O
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(3,19-5-2)21(23)24/h12-13H,4-11,14-20H2,1-3H3,(H,23,24)/b13-12-
InChIKeySCJIHVZXVSTGSS-SEYXRHQNSA-N
MW338.58 g/mol
LogP7.52
Rot. Bonds17

About (Z)-2-methyl-2-propyloctadec-9-enoic acid

(Z)-2-methyl-2-propyloctadec-9-enoic acid (PubChem CID 160795376) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (Z)-2-methyl-2-propyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-2-propyloctadec-9-enoic acid
PubChem CID160795376
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(Z)-2-methyl-2-propyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C)(CCC)C(=O)O
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(3,19-5-2)21(23)24/h12-13H,4-11,14-20H2,1-3H3,(H,23,24)/b13-12-
InChIKeySCJIHVZXVSTGSS-SEYXRHQNSA-N
XLogP7.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.52
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-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-methyl-2-propyldec-9-enoic acid
CID 151821272
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
CID 174431545
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-butyl-2-methylhexanoic acid
CID 15930803
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2-methyl-2-propylnonanedioic acid
CID 160508376

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-2-propyloctadec-9-enoic acid?
The IUPAC name of (Z)-2-methyl-2-propyloctadec-9-enoic acid (CID 160795376) is (Z)-2-methyl-2-propyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-methyl-2-propyloctadec-9-enoic acid?
The canonical SMILES for (Z)-2-methyl-2-propyloctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C)(CCC)C(=O)O.
What is the InChIKey of (Z)-2-methyl-2-propyloctadec-9-enoic acid?
The InChIKey is SCJIHVZXVSTGSS-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(3,19-5-2)21(23)24/h12-13H,4-11,14-20H2,1-3H3,(H,23,24)/b13-12-.
What are the key properties of (Z)-2-methyl-2-propyloctadec-9-enoic acid?
(Z)-2-methyl-2-propyloctadec-9-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.52, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-2-propyloctadec-9-enoic acid is sourced from PubChem (CID 160795376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).