2,2,3,3-tetramethyloctadec-9-enoic acid

C22H42O2 — CID 57173563

IUPAC2,2,3,3-tetramethyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C22H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)22(4,5)20(23)24/h13-14H,6-12,15-19H2,1-5H3,(H,23,24)
InChIKeyGCORYIZHFMJQMJ-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.38
Rot. Bonds15

About 2,2,3,3-tetramethyloctadec-9-enoic acid

2,2,3,3-tetramethyloctadec-9-enoic acid (PubChem CID 57173563) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2,2,3,3-tetramethyloctadec-9-enoic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethyloctadec-9-enoic acid
PubChem CID57173563
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2,2,3,3-tetramethyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C22H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)22(4,5)20(23)24/h13-14H,6-12,15-19H2,1-5H3,(H,23,24)
InChIKeyGCORYIZHFMJQMJ-UHFFFAOYSA-N
XLogP7.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.38
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

2,2,3,3-tetramethylheptadecanoic acid
CID 54420506
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2,2-dimethylicos-11-enamide
CID 57244584
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
acetic acid;(E)-tetradec-7-ene
CID 174697247
(Z)-2-aminoicos-11-en-2-ol
CID 87700839
2-methyl-2-(2-methylnonan-2-yl)propanedioic acid
CID 175181388
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyloctadec-9-enoic acid?
The IUPAC name of 2,2,3,3-tetramethyloctadec-9-enoic acid (CID 57173563) is 2,2,3,3-tetramethyloctadec-9-enoic acid.
What is the SMILES notation for 2,2,3,3-tetramethyloctadec-9-enoic acid?
The canonical SMILES for 2,2,3,3-tetramethyloctadec-9-enoic acid is CCCCCCCCC=CCCCCCC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3,3-tetramethyloctadec-9-enoic acid?
The InChIKey is GCORYIZHFMJQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)22(4,5)20(23)24/h13-14H,6-12,15-19H2,1-5H3,(H,23,24).
What are the key properties of 2,2,3,3-tetramethyloctadec-9-enoic acid?
2,2,3,3-tetramethyloctadec-9-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyloctadec-9-enoic acid is sourced from PubChem (CID 57173563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).