(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid

C32H62O2 — CID 174431545

IUPAC(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCC(C)CC(C)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-30(3)29-32(4,31(33)34)28-26-24-22-20-16-14-12-10-8-6-2/h18-19,30H,5-17,20-29H2,1-4H3,(H,33,34)/b19-18-
InChIKeyAHILAPYRVVYHCA-HNENSFHCSA-N
MW478.85 g/mol
LogP11.28
Rot. Bonds26

About (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid

(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid (PubChem CID 174431545) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
PubChem CID174431545
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCC(C)CC(C)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-30(3)29-32(4,31(33)34)28-26-24-22-20-16-14-12-10-8-6-2/h18-19,30H,5-17,20-29H2,1-4H3,(H,33,34)/b19-18-
InChIKeyAHILAPYRVVYHCA-HNENSFHCSA-N
XLogP11.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 511.28
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

(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
2-butyl-2-(2-methyloctyl)tetradecanoic acid
CID 170305090
(E)-13-methyltetracos-6-ene
CID 173194183
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
12-methylicos-6-ene
CID 91498266
2-decyl-2-methylicosanoic acid
CID 174997379
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728

Frequently Asked Questions

What is the IUPAC name of (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid?
The IUPAC name of (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid (CID 174431545) is (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid?
The canonical SMILES for (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid is CCCCCCCC/C=C\CCCCC(C)CC(C)(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid?
The InChIKey is AHILAPYRVVYHCA-HNENSFHCSA-N. The full InChI is InChI=1S/C32H62O2/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-30(3)29-32(4,31(33)34)28-26-24-22-20-16-14-12-10-8-6-2/h18-19,30H,5-17,20-29H2,1-4H3,(H,33,34)/b19-18-.
What are the key properties of (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid?
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid has a molecular weight of 478.85 g/mol, XLogP of 11.28, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid is sourced from PubChem (CID 174431545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).