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

C23H34O4 — CID 155771066

IUPAC7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)cc1)C(=O)O
InChIInChI=1S/C23H34O4/c1-22(2,21(25)26)14-6-3-4-8-19-10-12-20(13-11-19)9-5-7-15-23(16-17-23)27-18-24/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyWPKILZHAQPOOON-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.32
Rot. Bonds14

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

7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid (PubChem CID 155771066) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
PubChem CID155771066
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)cc1)C(=O)O
InChIInChI=1S/C23H34O4/c1-22(2,21(25)26)14-6-3-4-8-19-10-12-20(13-11-19)9-5-7-15-23(16-17-23)27-18-24/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26)
InChIKeyWPKILZHAQPOOON-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
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
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
CID 170139606
2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
5-[3-(1-formyloxycyclopropyl)propoxy]-2,2-dimethylpentanoic acid
CID 169026744
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate
CID 172526530
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid (CID 155771066) is 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1ccc(CCCCC2(OC=O)CC2)cc1)C(=O)O.
What is the InChIKey of 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid?
The InChIKey is WPKILZHAQPOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-22(2,21(25)26)14-6-3-4-8-19-10-12-20(13-11-19)9-5-7-15-23(16-17-23)27-18-24/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,26).
What are the key properties of 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid?
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid has a molecular weight of 374.52 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155771066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).