2-(15-methyltritriacontan-14-yl)butanedioic acid

C38H74O4 — CID 87918896

IUPAC2-(15-methyltritriacontan-14-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-31-34(3)35(36(38(41)42)33-37(39)40)32-30-28-26-24-21-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyHYNFGOAHGITTMX-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.77
Rot. Bonds34

About 2-(15-methyltritriacontan-14-yl)butanedioic acid

2-(15-methyltritriacontan-14-yl)butanedioic acid (PubChem CID 87918896) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-(15-methyltritriacontan-14-yl)butanedioic acid.

Molecular Properties

Compound Name2-(15-methyltritriacontan-14-yl)butanedioic acid
PubChem CID87918896
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2-(15-methyltritriacontan-14-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-31-34(3)35(36(38(41)42)33-37(39)40)32-30-28-26-24-21-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyHYNFGOAHGITTMX-UHFFFAOYSA-N
XLogP12.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.77
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

2-(2-methyloctadecan-3-yl)butanedioic acid
CID 87918895
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
2-icosan-2-ylhexanedioic acid
CID 87918872
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(1,2-dichloroundecyl)butanedioic acid
CID 14325592
3-hydroxy-4-methylnonanoic acid
CID 118395332
2-butan-2-ylpentadecanoic acid
CID 87442316
3-ethyl-2-octadecylpentanedioic acid
CID 139935134

Frequently Asked Questions

What is the IUPAC name of 2-(15-methyltritriacontan-14-yl)butanedioic acid?
The IUPAC name of 2-(15-methyltritriacontan-14-yl)butanedioic acid (CID 87918896) is 2-(15-methyltritriacontan-14-yl)butanedioic acid.
What is the SMILES notation for 2-(15-methyltritriacontan-14-yl)butanedioic acid?
The canonical SMILES for 2-(15-methyltritriacontan-14-yl)butanedioic acid is CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(15-methyltritriacontan-14-yl)butanedioic acid?
The InChIKey is HYNFGOAHGITTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-17-18-19-20-22-23-25-27-29-31-34(3)35(36(38(41)42)33-37(39)40)32-30-28-26-24-21-15-13-11-9-7-5-2/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 2-(15-methyltritriacontan-14-yl)butanedioic acid?
2-(15-methyltritriacontan-14-yl)butanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 12.77, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-methyltritriacontan-14-yl)butanedioic acid is sourced from PubChem (CID 87918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).