1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid

C23H34O4 — CID 160909230

IUPAC1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC1(CCCCc2c(CCCCCC3(C(=O)O)CC3)ccc(O)c2O)CC1
InChIInChI=1S/C23H34O4/c1-22(13-14-22)11-6-4-8-18-17(9-10-19(24)20(18)25)7-3-2-5-12-23(15-16-23)21(26)27/h9-10,24-25H,2-8,11-16H2,1H3,(H,26,27)
InChIKeyPKGMRTUFGCDPRM-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.58
Rot. Bonds12

About 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 160909230) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID160909230
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC1(CCCCc2c(CCCCCC3(C(=O)O)CC3)ccc(O)c2O)CC1
InChIInChI=1S/C23H34O4/c1-22(13-14-22)11-6-4-8-18-17(9-10-19(24)20(18)25)7-3-2-5-12-23(15-16-23)21(26)27/h9-10,24-25H,2-8,11-16H2,1H3,(H,26,27)
InChIKeyPKGMRTUFGCDPRM-UHFFFAOYSA-N
XLogP5.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152
1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909227
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
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-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
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
4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
CID 170106681
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid (CID 160909230) is 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid is CC1(CCCCc2c(CCCCCC3(C(=O)O)CC3)ccc(O)c2O)CC1.
What is the InChIKey of 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is PKGMRTUFGCDPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-22(13-14-22)11-6-4-8-18-17(9-10-19(24)20(18)25)7-3-2-5-12-23(15-16-23)21(26)27/h9-10,24-25H,2-8,11-16H2,1H3,(H,26,27).
What are the key properties of 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 374.52 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160909230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).