9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid

C36H70O4 — CID 58224531

IUPAC9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
SMILESCCCCCCCCC(C(C)CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C(C)CCCCCC
InChIInChI=1S/C36H70O4/c1-5-7-9-11-15-21-27-34(32(4)26-20-14-12-17-23-29-35(37)38)33(31(3)25-19-10-8-6-2)28-22-16-13-18-24-30-36(39)40/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyBVJNVEAOPHFRNU-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.84
Rot. Bonds31

About 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid

9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid (PubChem CID 58224531) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid.

Molecular Properties

Compound Name9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
PubChem CID58224531
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
SMILESCCCCCCCCC(C(C)CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C(C)CCCCCC
InChIInChI=1S/C36H70O4/c1-5-7-9-11-15-21-27-34(32(4)26-20-14-12-17-23-29-35(37)38)33(31(3)25-19-10-8-6-2)28-22-16-13-18-24-30-36(39)40/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyBVJNVEAOPHFRNU-UHFFFAOYSA-N
XLogP11.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
9-aminopentadecanoic acid
CID 87304604
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
7-methyloctanoic acid;nonanoic acid
CID 159973040
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302

Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid?
The IUPAC name of 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid (CID 58224531) is 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid.
What is the SMILES notation for 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid?
The canonical SMILES for 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid is CCCCCCCCC(C(C)CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C(C)CCCCCC.
What is the InChIKey of 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid?
The InChIKey is BVJNVEAOPHFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-5-7-9-11-15-21-27-34(32(4)26-20-14-12-17-23-29-35(37)38)33(31(3)25-19-10-8-6-2)28-22-16-13-18-24-30-36(39)40/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid?
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid has a molecular weight of 566.95 g/mol, XLogP of 11.84, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid is sourced from PubChem (CID 58224531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).