8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid

C32H62O4 — CID 176756076

IUPAC8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(C)CCCCCCC(=O)O
InChIInChI=1S/C32H62O4/c1-6-8-13-22-29(23-14-9-7-2)24-19-27-36-31(35)32(4,5)26-18-12-16-21-28(3)20-15-10-11-17-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34)
InChIKeySZSDISXTEDCYGD-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.12
Rot. Bonds26

About 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid

8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid (PubChem CID 176756076) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid.

Molecular Properties

Compound Name8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
PubChem CID176756076
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(C)CCCCCCC(=O)O
InChIInChI=1S/C32H62O4/c1-6-8-13-22-29(23-14-9-7-2)24-19-27-36-31(35)32(4,5)26-18-12-16-21-28(3)20-15-10-11-17-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34)
InChIKeySZSDISXTEDCYGD-UHFFFAOYSA-N
XLogP10.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8-methylhexadecanoic acid
CID 5312298
(11S)-11-methylhexadecanoic acid
CID 162980930
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325

Frequently Asked Questions

What is the IUPAC name of 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid?
The IUPAC name of 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid (CID 176756076) is 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid.
What is the SMILES notation for 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid?
The canonical SMILES for 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid is CCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(C)CCCCCCC(=O)O.
What is the InChIKey of 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid?
The InChIKey is SZSDISXTEDCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-6-8-13-22-29(23-14-9-7-2)24-19-27-36-31(35)32(4,5)26-18-12-16-21-28(3)20-15-10-11-17-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34).
What are the key properties of 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid?
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid has a molecular weight of 510.84 g/mol, XLogP of 10.12, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid is sourced from PubChem (CID 176756076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).