(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid

C22H42O2 — CID 138474354

IUPAC(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid
SMILESCCCCC(C)(C)CC(C)(C)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-6-7-17-21(2,3)19-22(4,5)18-15-13-11-9-8-10-12-14-16-20(23)24/h13,15H,6-12,14,16-19H2,1-5H3,(H,23,24)/b15-13-
InChIKeyGABXKLNYLHKBEU-SQFISAMPSA-N
MW338.58 g/mol
LogP7.38
Rot. Bonds15

About (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid

(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid (PubChem CID 138474354) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid
PubChem CID138474354
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(Z)-12,12,14,14-tetramethyloctadec-9-enoic acid
SMILESCCCCC(C)(C)CC(C)(C)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-6-7-17-21(2,3)19-22(4,5)18-15-13-11-9-8-10-12-14-16-20(23)24/h13,15H,6-12,14,16-19H2,1-5H3,(H,23,24)/b15-13-
InChIKeyGABXKLNYLHKBEU-SQFISAMPSA-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

calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
(E)-tetradec-9-enoic acid
CID 5312402
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid?
The IUPAC name of (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid (CID 138474354) is (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid?
The canonical SMILES for (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid is CCCCC(C)(C)CC(C)(C)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid?
The InChIKey is GABXKLNYLHKBEU-SQFISAMPSA-N. The full InChI is InChI=1S/C22H42O2/c1-6-7-17-21(2,3)19-22(4,5)18-15-13-11-9-8-10-12-14-16-20(23)24/h13,15H,6-12,14,16-19H2,1-5H3,(H,23,24)/b15-13-.
What are the key properties of (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid?
(Z)-12,12,14,14-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 (Z)-12,12,14,14-tetramethyloctadec-9-enoic acid is sourced from PubChem (CID 138474354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).