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

C23H34O6 — CID 155770816

IUPAC7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)c(O)c1O)C(=O)O
InChIInChI=1S/C23H34O6/c1-22(2,21(27)28)12-6-3-4-8-17-10-11-18(20(26)19(17)25)9-5-7-13-23(14-15-23)29-16-24/h10-11,16,25-26H,3-9,12-15H2,1-2H3,(H,27,28)
InChIKeyNOBVVVBUZCLCIN-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.73
Rot. Bonds14

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

7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770816) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155770816
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)c(O)c1O)C(=O)O
InChIInChI=1S/C23H34O6/c1-22(2,21(27)28)12-6-3-4-8-17-10-11-18(20(26)19(17)25)9-5-7-13-23(14-15-23)29-16-24/h10-11,16,25-26H,3-9,12-15H2,1-2H3,(H,27,28)
InChIKeyNOBVVVBUZCLCIN-UHFFFAOYSA-N
XLogP4.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
5-[3-(1-formyloxycyclopropyl)propoxy]-2,2-dimethylpentanoic acid
CID 169026744
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770624
8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155770960

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155770816) is 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)c(O)c1O)C(=O)O.
What is the InChIKey of 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is NOBVVVBUZCLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-22(2,21(27)28)12-6-3-4-8-17-10-11-18(20(26)19(17)25)9-5-7-13-23(14-15-23)29-16-24/h10-11,16,25-26H,3-9,12-15H2,1-2H3,(H,27,28).
What are the key properties of 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 406.52 g/mol, XLogP of 4.73, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).