2-(7-methylpentadecyl)butanedioic acid

C20H38O4 — CID 141435269

IUPAC2-(7-methylpentadecyl)butanedioic acid
SMILESCCCCCCCCC(C)CCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-4-5-6-7-10-13-17(2)14-11-8-9-12-15-18(20(23)24)16-19(21)22/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCDPDDLTZTGKLML-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.89
Rot. Bonds17

About 2-(7-methylpentadecyl)butanedioic acid

2-(7-methylpentadecyl)butanedioic acid (PubChem CID 141435269) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(7-methylpentadecyl)butanedioic acid.

Molecular Properties

Compound Name2-(7-methylpentadecyl)butanedioic acid
PubChem CID141435269
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(7-methylpentadecyl)butanedioic acid
SMILESCCCCCCCCC(C)CCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-4-5-6-7-10-13-17(2)14-11-8-9-12-15-18(20(23)24)16-19(21)22/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCDPDDLTZTGKLML-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.89
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

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
CID 87764035
CID 87764035
2-hexadecyl-8-methylicosanoic acid
CID 87355804
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
CID 6335534
CID 6335534
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415

Frequently Asked Questions

What is the IUPAC name of 2-(7-methylpentadecyl)butanedioic acid?
The IUPAC name of 2-(7-methylpentadecyl)butanedioic acid (CID 141435269) is 2-(7-methylpentadecyl)butanedioic acid.
What is the SMILES notation for 2-(7-methylpentadecyl)butanedioic acid?
The canonical SMILES for 2-(7-methylpentadecyl)butanedioic acid is CCCCCCCCC(C)CCCCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(7-methylpentadecyl)butanedioic acid?
The InChIKey is CDPDDLTZTGKLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-4-5-6-7-10-13-17(2)14-11-8-9-12-15-18(20(23)24)16-19(21)22/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(7-methylpentadecyl)butanedioic acid?
2-(7-methylpentadecyl)butanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.89, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylpentadecyl)butanedioic acid is sourced from PubChem (CID 141435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).