3-cyclopentylphthalic acid;phthalic acid

C21H20O8 — CID 70581040

IUPAC3-cyclopentylphthalic acid;phthalic acid
SMILESO=C(O)c1cccc(C2CCCC2)c1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H14O4.C8H6O4/c14-12(15)10-7-3-6-9(11(10)13(16)17)8-4-1-2-5-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6-8H,1-2,4-5H2,(H,14,15)(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyFMTWNSPCBBQJPX-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.82
Rot. Bonds5

About 3-cyclopentylphthalic acid;phthalic acid

3-cyclopentylphthalic acid;phthalic acid (PubChem CID 70581040) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-cyclopentylphthalic acid;phthalic acid.

Molecular Properties

Compound Name3-cyclopentylphthalic acid;phthalic acid
PubChem CID70581040
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-cyclopentylphthalic acid;phthalic acid
SMILESO=C(O)c1cccc(C2CCCC2)c1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H14O4.C8H6O4/c14-12(15)10-7-3-6-9(11(10)13(16)17)8-4-1-2-5-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6-8H,1-2,4-5H2,(H,14,15)(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyFMTWNSPCBBQJPX-UHFFFAOYSA-N
XLogP3.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-cyclopentylbenzoic acid
CID 90041585
(2-cyclohexylphenyl)-phenylmethanone
CID 22506424
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
2-[2-(2-carboxyphenyl)-6-cyclopentyl-3-phenylphenyl]benzoic acid
CID 151948062
4-cyclohexyl-3-(2-methylpropyl)phthalic acid
CID 69475317
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
2-cyclopentylbenzohydrazide
CID 68852694
3-cyclohexyl-2,6-dihydroxybenzoic acid
CID 125490801
(2-cyclopentylbenzoyl)oxycarbonyl 2-cyclopentylbenzoate
CID 88809968
2-chloro-6-cyclopentylbenzoyl chloride
CID 90041864
2-cyclohexyl-N-oxobenzamide
CID 88502086

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylphthalic acid;phthalic acid?
The IUPAC name of 3-cyclopentylphthalic acid;phthalic acid (CID 70581040) is 3-cyclopentylphthalic acid;phthalic acid.
What is the SMILES notation for 3-cyclopentylphthalic acid;phthalic acid?
The canonical SMILES for 3-cyclopentylphthalic acid;phthalic acid is O=C(O)c1cccc(C2CCCC2)c1C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 3-cyclopentylphthalic acid;phthalic acid?
The InChIKey is FMTWNSPCBBQJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.C8H6O4/c14-12(15)10-7-3-6-9(11(10)13(16)17)8-4-1-2-5-8;9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6-8H,1-2,4-5H2,(H,14,15)(H,16,17);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3-cyclopentylphthalic acid;phthalic acid?
3-cyclopentylphthalic acid;phthalic acid has a molecular weight of 400.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylphthalic acid;phthalic acid is sourced from PubChem (CID 70581040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).