3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol

C24H41FO2 — CID 70797564

IUPAC3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol
SMILESCC1CCC(C(CO)COCC2C=CC(C3CCC(CF)CC3)CC2)CC1
InChIInChI=1S/C24H41FO2/c1-18-2-8-23(9-3-18)24(15-26)17-27-16-20-6-12-22(13-7-20)21-10-4-19(14-25)5-11-21/h6,12,18-24,26H,2-5,7-11,13-17H2,1H3
InChIKeyJFDVZWLKUSRBOV-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.80
Rot. Bonds8

About 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol

3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol (PubChem CID 70797564) has the molecular formula C24H41FO2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol.

Molecular Properties

Compound Name3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol
PubChem CID70797564
Molecular FormulaC24H41FO2
Molecular Weight380.59 g/mol
Exact Mass380.31
IUPAC Name3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol
SMILESCC1CCC(C(CO)COCC2C=CC(C3CCC(CF)CC3)CC2)CC1
InChIInChI=1S/C24H41FO2/c1-18-2-8-23(9-3-18)24(15-26)17-27-16-20-6-12-22(13-7-20)21-10-4-19(14-25)5-11-21/h6,12,18-24,26H,2-5,7-11,13-17H2,1H3
InChIKeyJFDVZWLKUSRBOV-UHFFFAOYSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol?
The IUPAC name of 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol (CID 70797564) is 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol.
What is the SMILES notation for 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol?
The canonical SMILES for 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol is CC1CCC(C(CO)COCC2C=CC(C3CCC(CF)CC3)CC2)CC1.
What is the InChIKey of 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol?
The InChIKey is JFDVZWLKUSRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO2/c1-18-2-8-23(9-3-18)24(15-26)17-27-16-20-6-12-22(13-7-20)21-10-4-19(14-25)5-11-21/h6,12,18-24,26H,2-5,7-11,13-17H2,1H3.
What are the key properties of 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol?
3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol has a molecular weight of 380.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]methoxy]-2-(4-methylcyclohexyl)propan-1-ol is sourced from PubChem (CID 70797564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).