1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid

C21H28O4 — CID 155770484

IUPAC1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCC2(C(=O)O)CC2)c(CCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C21H28O4/c1-15-6-7-16(4-2-8-20(10-11-20)18(22)23)17(14-15)5-3-9-21(12-13-21)19(24)25/h6-7,14H,2-5,8-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyQHQKRXVZRAWJGR-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.37
Rot. Bonds10

About 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid

1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid (PubChem CID 155770484) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
PubChem CID155770484
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCC2(C(=O)O)CC2)c(CCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C21H28O4/c1-15-6-7-16(4-2-8-20(10-11-20)18(22)23)17(14-15)5-3-9-21(12-13-21)19(24)25/h6-7,14H,2-5,8-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyQHQKRXVZRAWJGR-UHFFFAOYSA-N
XLogP4.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152
1-[4-[2-[4-(1-methylcyclopropyl)butyl]phenyl]butyl]cyclopropane-1-carboxylic acid;1-[5-[2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[6-(1-methylcyclopropyl)hexyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[3-[2-[3-(1-methylcyclopropyl)propyl]phenyl]propyl]cyclopropane-1-carboxylic acid
CID 157132833
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid (CID 155770484) is 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCC2(C(=O)O)CC2)c(CCCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is QHQKRXVZRAWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-15-6-7-16(4-2-8-20(10-11-20)18(22)23)17(14-15)5-3-9-21(12-13-21)19(24)25/h6-7,14H,2-5,8-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid?
1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).