[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

C23H34O3 — CID 158625964

IUPAC[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCC1(CCCCCc2cc(CCCCC3(OC=O)CC3)ccc2O)CC1
InChIInChI=1S/C23H34O3/c1-22(13-14-22)11-5-2-3-8-20-17-19(9-10-21(20)25)7-4-6-12-23(15-16-23)26-18-24/h9-10,17-18,25H,2-8,11-16H2,1H3
InChIKeyQJYFTAKWTJNGAN-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.71
Rot. Bonds13

About [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (PubChem CID 158625964) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
PubChem CID158625964
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCC1(CCCCCc2cc(CCCCC3(OC=O)CC3)ccc2O)CC1
InChIInChI=1S/C23H34O3/c1-22(13-14-22)11-5-2-3-8-20-17-19(9-10-21(20)25)7-4-6-12-23(15-16-23)26-18-24/h9-10,17-18,25H,2-8,11-16H2,1H3
InChIKeyQJYFTAKWTJNGAN-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.71
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

[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 157433740
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158438013
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
[1-[4-[2-hydroxy-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[3-hydroxy-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[2-methyl-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[3-methyl-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[5-[2,3,4-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,6-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate
CID 159994307
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771138
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (CID 158625964) is [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is CC1(CCCCCc2cc(CCCCC3(OC=O)CC3)ccc2O)CC1.
What is the InChIKey of [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The InChIKey is QJYFTAKWTJNGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-22(13-14-22)11-5-2-3-8-20-17-19(9-10-21(20)25)7-4-6-12-23(15-16-23)26-18-24/h9-10,17-18,25H,2-8,11-16H2,1H3.
What are the key properties of [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate has a molecular weight of 358.52 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 158625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).