2-tert-butyl-2-(5-phenylpentyl)propanedioic acid

C18H26O4 — CID 139782915

IUPAC2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
SMILESCC(C)(C)C(CCCCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H26O4/c1-17(2,3)18(15(19)20,16(21)22)13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyKGAAWARNTVORQI-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.99
Rot. Bonds8

About 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid

2-tert-butyl-2-(5-phenylpentyl)propanedioic acid (PubChem CID 139782915) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
PubChem CID139782915
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
SMILESCC(C)(C)C(CCCCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C18H26O4/c1-17(2,3)18(15(19)20,16(21)22)13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyKGAAWARNTVORQI-UHFFFAOYSA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.99
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-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
27,27-dimethyloctacosylbenzene
CID 140589361
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
2-methyl-6-phenylhexan-2-ol
CID 12716611
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
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid?
The IUPAC name of 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid (CID 139782915) is 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid.
What is the SMILES notation for 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid?
The canonical SMILES for 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid is CC(C)(C)C(CCCCCc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid?
The InChIKey is KGAAWARNTVORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2,3)18(15(19)20,16(21)22)13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid?
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid has a molecular weight of 306.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(5-phenylpentyl)propanedioic acid is sourced from PubChem (CID 139782915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).