10-heptyl-2,2,3,5-tetramethyloctadecanoic acid

C29H58O2 — CID 175402032

IUPAC10-heptyl-2,2,3,5-tetramethyloctadecanoic acid
SMILESCCCCCCCCC(CCCCCCC)CCCCC(C)CC(C)C(C)(C)C(=O)O
InChIInChI=1S/C29H58O2/c1-7-9-11-13-15-17-22-27(21-16-14-12-10-8-2)23-19-18-20-25(3)24-26(4)29(5,6)28(30)31/h25-27H,7-24H2,1-6H3,(H,30,31)
InChIKeyCULVZSPNEZESKD-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.05
Rot. Bonds22

About 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid

10-heptyl-2,2,3,5-tetramethyloctadecanoic acid (PubChem CID 175402032) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid.

Molecular Properties

Compound Name10-heptyl-2,2,3,5-tetramethyloctadecanoic acid
PubChem CID175402032
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Name10-heptyl-2,2,3,5-tetramethyloctadecanoic acid
SMILESCCCCCCCCC(CCCCCCC)CCCCC(C)CC(C)C(C)(C)C(=O)O
InChIInChI=1S/C29H58O2/c1-7-9-11-13-15-17-22-27(21-16-14-12-10-8-2)23-19-18-20-25(3)24-26(4)29(5,6)28(30)31/h25-27H,7-24H2,1-6H3,(H,30,31)
InChIKeyCULVZSPNEZESKD-UHFFFAOYSA-N
XLogP10.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(methoxymethyl)-2,2,3-trimethylundecanoic acid
CID 139489940
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-methylundecanoic acid
CID 170848284
4-methyl-2-propan-2-yltetradecanoic acid
CID 23394746
13-methyl-24-tetradecyltritetracontane
CID 173071329
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2,4-dimethyltetradecanoic acid
CID 5282697
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
10-butyl-3-hexyl-5-methyltetradecanedioic acid
CID 87184650
9-butyl-7-methylhexadecane
CID 90905022
9,17-dimethyl-11,13,15-trioctylpentacosane
CID 140909341
2-hydroxy-4-methylundecanoic acid
CID 87684052

Frequently Asked Questions

What is the IUPAC name of 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid?
The IUPAC name of 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid (CID 175402032) is 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid.
What is the SMILES notation for 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid?
The canonical SMILES for 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid is CCCCCCCCC(CCCCCCC)CCCCC(C)CC(C)C(C)(C)C(=O)O.
What is the InChIKey of 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid?
The InChIKey is CULVZSPNEZESKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-7-9-11-13-15-17-22-27(21-16-14-12-10-8-2)23-19-18-20-25(3)24-26(4)29(5,6)28(30)31/h25-27H,7-24H2,1-6H3,(H,30,31).
What are the key properties of 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid?
10-heptyl-2,2,3,5-tetramethyloctadecanoic acid has a molecular weight of 438.78 g/mol, XLogP of 10.05, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptyl-2,2,3,5-tetramethyloctadecanoic acid is sourced from PubChem (CID 175402032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).