1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid

C20H28O6 — CID 155770522

IUPAC1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCc1cc(O)cc(O)c1CCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H28O6/c1-19(2,17(23)24)7-3-5-13-11-14(21)12-16(22)15(13)6-4-8-20(9-10-20)18(25)26/h11-12,21-22H,3-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySOISQKFSYDMAAI-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.72
Rot. Bonds10

About 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid

1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid (PubChem CID 155770522) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
PubChem CID155770522
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCc1cc(O)cc(O)c1CCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H28O6/c1-19(2,17(23)24)7-3-5-13-11-14(21)12-16(22)15(13)6-4-8-20(9-10-20)18(25)26/h11-12,21-22H,3-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySOISQKFSYDMAAI-UHFFFAOYSA-N
XLogP3.72
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid (CID 155770522) is 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid is CC(C)(CCCc1cc(O)cc(O)c1CCCC1(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is SOISQKFSYDMAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-19(2,17(23)24)7-3-5-13-11-14(21)12-16(22)15(13)6-4-8-20(9-10-20)18(25)26/h11-12,21-22H,3-10H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 3.72, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).