2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid

C23H36O2 — CID 170139606

IUPAC2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
SMILESCC1(CCCCc2ccc(CCCCCC(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C23H36O2/c1-22(2,21(24)25)15-7-4-5-9-19-11-13-20(14-12-19)10-6-8-16-23(3)17-18-23/h11-14H,4-10,15-18H2,1-3H3,(H,24,25)
InChIKeyNTLMAGXHBBBRSU-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.41
Rot. Bonds12

About 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid

2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid (PubChem CID 170139606) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
PubChem CID170139606
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
SMILESCC1(CCCCc2ccc(CCCCCC(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C23H36O2/c1-22(2,21(24)25)15-7-4-5-9-19-11-13-20(14-12-19)10-6-8-16-23(3)17-18-23/h11-14H,4-10,15-18H2,1-3H3,(H,24,25)
InChIKeyNTLMAGXHBBBRSU-UHFFFAOYSA-N
XLogP6.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid?
The IUPAC name of 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid (CID 170139606) is 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid.
What is the SMILES notation for 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid?
The canonical SMILES for 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid is CC1(CCCCc2ccc(CCCCCC(C)(C)C(=O)O)cc2)CC1.
What is the InChIKey of 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid?
The InChIKey is NTLMAGXHBBBRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-22(2,21(24)25)15-7-4-5-9-19-11-13-20(14-12-19)10-6-8-16-23(3)17-18-23/h11-14H,4-10,15-18H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid?
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid has a molecular weight of 344.54 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid is sourced from PubChem (CID 170139606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).