7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid

C23H34O7 — CID 155770899

IUPAC7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cc(O)c(O)c(CCCCC2(OC=O)CC2)c1O)C(=O)O
InChIInChI=1S/C23H34O7/c1-22(2,21(28)29)10-6-3-4-8-16-14-18(25)20(27)17(19(16)26)9-5-7-11-23(12-13-23)30-15-24/h14-15,25-27H,3-13H2,1-2H3,(H,28,29)
InChIKeyGRMQTMDTEFQAMN-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.44
Rot. Bonds14

About 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid

7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770899) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155770899
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1cc(O)c(O)c(CCCCC2(OC=O)CC2)c1O)C(=O)O
InChIInChI=1S/C23H34O7/c1-22(2,21(28)29)10-6-3-4-8-16-14-18(25)20(27)17(19(16)26)9-5-7-11-23(12-13-23)30-15-24/h14-15,25-27H,3-13H2,1-2H3,(H,28,29)
InChIKeyGRMQTMDTEFQAMN-UHFFFAOYSA-N
XLogP4.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid with MolForge

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Related Compounds

7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 157433740
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155771206
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155770899) is 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1cc(O)c(O)c(CCCCC2(OC=O)CC2)c1O)C(=O)O.
What is the InChIKey of 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is GRMQTMDTEFQAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-22(2,21(28)29)10-6-3-4-8-16-14-18(25)20(27)17(19(16)26)9-5-7-11-23(12-13-23)30-15-24/h14-15,25-27H,3-13H2,1-2H3,(H,28,29).
What are the key properties of 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 422.52 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).