2-(1-phenylheptan-2-yl)butanedioic acid

C17H24O4 — CID 175459983

IUPAC2-(1-phenylheptan-2-yl)butanedioic acid
SMILESCCCCCC(Cc1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24O4/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)15(17(20)21)12-16(18)19/h4,6-9,14-15H,2-3,5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyUKFLIIAPBQSBPM-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.60
Rot. Bonds10

About 2-(1-phenylheptan-2-yl)butanedioic acid

2-(1-phenylheptan-2-yl)butanedioic acid (PubChem CID 175459983) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-(1-phenylheptan-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1-phenylheptan-2-yl)butanedioic acid
PubChem CID175459983
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name2-(1-phenylheptan-2-yl)butanedioic acid
SMILESCCCCCC(Cc1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24O4/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)15(17(20)21)12-16(18)19/h4,6-9,14-15H,2-3,5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyUKFLIIAPBQSBPM-UHFFFAOYSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.60
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

(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-benzyldodecanoic acid
CID 14250629
3-benzyl-2-(trimethylazaniumyl)octanoate
CID 122611683
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
3-benzyl-2-(trimethylazaniumyl)octadecanoate
CID 122612971
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
3-[2-[methyl-(1-phenyl-2-propylheptyl)amino]butyl]pentane-1,2,4,5-tetracarboxylic acid
CID 174532071
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylheptan-2-yl)butanedioic acid?
The IUPAC name of 2-(1-phenylheptan-2-yl)butanedioic acid (CID 175459983) is 2-(1-phenylheptan-2-yl)butanedioic acid.
What is the SMILES notation for 2-(1-phenylheptan-2-yl)butanedioic acid?
The canonical SMILES for 2-(1-phenylheptan-2-yl)butanedioic acid is CCCCCC(Cc1ccccc1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-phenylheptan-2-yl)butanedioic acid?
The InChIKey is UKFLIIAPBQSBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)15(17(20)21)12-16(18)19/h4,6-9,14-15H,2-3,5,10-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1-phenylheptan-2-yl)butanedioic acid?
2-(1-phenylheptan-2-yl)butanedioic acid has a molecular weight of 292.37 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylheptan-2-yl)butanedioic acid is sourced from PubChem (CID 175459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).