(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid

C30H58O2 — CID 52929822

IUPAC(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C30H58O2/c1-26(2)18-15-20-28(4)22-17-24-29(5)23-16-21-27(3)19-13-11-9-7-6-8-10-12-14-25-30(31)32/h8,10,26-29H,6-7,9,11-25H2,1-5H3,(H,31,32)/b10-8-
InChIKeySTMHMBGWESPKKM-NTMALXAHSA-N
MW450.79 g/mol
LogP10.21
Rot. Bonds23

About (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid

(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid (PubChem CID 52929822) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid.

Molecular Properties

Compound Name(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
PubChem CID52929822
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C30H58O2/c1-26(2)18-15-20-28(4)22-17-24-29(5)23-16-21-27(3)19-13-11-9-7-6-8-10-12-14-25-30(31)32/h8,10,26-29H,6-7,9,11-25H2,1-5H3,(H,31,32)/b10-8-
InChIKeySTMHMBGWESPKKM-NTMALXAHSA-N
XLogP10.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.21
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

11,15,19-trimethylicos-5-enoic acid
CID 75962648
17-methyloctadeca-5,9-dienoic acid
CID 75955144
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
12,17-dimethyloctadecanoic acid
CID 123475021
(16S)-16-methyloctadeca-5,9-dienoic acid
CID 162859481
(Z)-19-methyltricos-9-enoic acid
CID 170905210
(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid
CID 56935823

Frequently Asked Questions

What is the IUPAC name of (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid?
The IUPAC name of (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid (CID 52929822) is (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid.
What is the SMILES notation for (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid?
The canonical SMILES for (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid is CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCC/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid?
The InChIKey is STMHMBGWESPKKM-NTMALXAHSA-N. The full InChI is InChI=1S/C30H58O2/c1-26(2)18-15-20-28(4)22-17-24-29(5)23-16-21-27(3)19-13-11-9-7-6-8-10-12-14-25-30(31)32/h8,10,26-29H,6-7,9,11-25H2,1-5H3,(H,31,32)/b10-8-.
What are the key properties of (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid?
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid has a molecular weight of 450.79 g/mol, XLogP of 10.21, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13,17,21,25-tetramethylhexacos-5-enoic acid is sourced from PubChem (CID 52929822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).