ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid

C18H28O4 — CID 90880983

IUPACethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid
SMILESCC.CCC(CC(C)(CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H22O4.C2H6/c1-3-12(13-7-5-4-6-8-13)11-16(2,15(19)20)10-9-14(17)18;1-2/h4-8,12H,3,9-11H2,1-2H3,(H,17,18)(H,19,20);1-2H3
InChIKeyDPKNKTSMCJGPLQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.55
Rot. Bonds8

About ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid

ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid (PubChem CID 90880983) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid.

Molecular Properties

Compound Nameethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid
PubChem CID90880983
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid
SMILESCC.CCC(CC(C)(CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H22O4.C2H6/c1-3-12(13-7-5-4-6-8-13)11-16(2,15(19)20)10-9-14(17)18;1-2/h4-8,12H,3,9-11H2,1-2H3,(H,17,18)(H,19,20);1-2H3
InChIKeyDPKNKTSMCJGPLQ-UHFFFAOYSA-N
XLogP4.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-phenylpentanoic acid
CID 142147200
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
3-[methyl(2-phenylbutyl)amino]propanoic acid
CID 122037378
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
6-phenyloctan-3-one
CID 83936524
azane;pentan-3-ylbenzene
CID 19774895
pentan-3-ylbenzene;selenic acid
CID 175520254
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid?
The IUPAC name of ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid (CID 90880983) is ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid.
What is the SMILES notation for ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid?
The canonical SMILES for ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid is CC.CCC(CC(C)(CCC(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid?
The InChIKey is DPKNKTSMCJGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C2H6/c1-3-12(13-7-5-4-6-8-13)11-16(2,15(19)20)10-9-14(17)18;1-2/h4-8,12H,3,9-11H2,1-2H3,(H,17,18)(H,19,20);1-2H3.
What are the key properties of ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid?
ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid has a molecular weight of 308.42 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid is sourced from PubChem (CID 90880983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).