2-methyl-2-(4-phenylbutyl)propanedioic acid

C14H18O4 — CID 22618855

IUPAC2-methyl-2-(4-phenylbutyl)propanedioic acid
SMILESCC(CCCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C14H18O4/c1-14(12(15)16,13(17)18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTMLVTCVBGQSOG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-2-(4-phenylbutyl)propanedioic acid

2-methyl-2-(4-phenylbutyl)propanedioic acid (PubChem CID 22618855) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylbutyl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenylbutyl)propanedioic acid
PubChem CID22618855
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-methyl-2-(4-phenylbutyl)propanedioic acid
SMILESCC(CCCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C14H18O4/c1-14(12(15)16,13(17)18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTMLVTCVBGQSOG-UHFFFAOYSA-N
XLogP2.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
2-methyl-6-phenylhexan-2-ol
CID 12716611
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
27,27-dimethyloctacosylbenzene
CID 140589361
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylbutyl)propanedioic acid?
The IUPAC name of 2-methyl-2-(4-phenylbutyl)propanedioic acid (CID 22618855) is 2-methyl-2-(4-phenylbutyl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(4-phenylbutyl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(4-phenylbutyl)propanedioic acid is CC(CCCCc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-phenylbutyl)propanedioic acid?
The InChIKey is UTMLVTCVBGQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(12(15)16,13(17)18)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-2-(4-phenylbutyl)propanedioic acid?
2-methyl-2-(4-phenylbutyl)propanedioic acid has a molecular weight of 250.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylbutyl)propanedioic acid is sourced from PubChem (CID 22618855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).