1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane

C23H40F2O — CID 129171115

IUPAC1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane
SMILESC=CCC1CCC(C2CCC(COC(CCCCF)C(C)F)CC2)CC1
InChIInChI=1S/C23H40F2O/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)17-26-23(18(2)25)7-4-5-16-24/h3,18-23H,1,4-17H2,2H3
InChIKeyGVVZKNDRRCMKJO-UHFFFAOYSA-N
MW370.57 g/mol
LogP7.06
Rot. Bonds11

About 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane

1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane (PubChem CID 129171115) has the molecular formula C23H40F2O and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane
PubChem CID129171115
Molecular FormulaC23H40F2O
Molecular Weight370.57 g/mol
Exact Mass370.30
IUPAC Name1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane
SMILESC=CCC1CCC(C2CCC(COC(CCCCF)C(C)F)CC2)CC1
InChIInChI=1S/C23H40F2O/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)17-26-23(18(2)25)7-4-5-16-24/h3,18-23H,1,4-17H2,2H3
InChIKeyGVVZKNDRRCMKJO-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 19695215
CID 19695215
CID 19695231
CID 19695231
CID 19695245
CID 19695245
CID 19695252
CID 19695252
CID 19695318
CID 19695318
CID 19695327
CID 19695327
CID 19695360
CID 19695360
CID 19695441
CID 19695441
CID 19695469
CID 19695469
CID 19695478
CID 19695478
CID 19798821
CID 19798821
CID 19798868
CID 19798868

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane (CID 129171115) is 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane is C=CCC1CCC(C2CCC(COC(CCCCF)C(C)F)CC2)CC1.
What is the InChIKey of 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The InChIKey is GVVZKNDRRCMKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2O/c1-3-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)17-26-23(18(2)25)7-4-5-16-24/h3,18-23H,1,4-17H2,2H3.
What are the key properties of 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane?
1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane has a molecular weight of 370.57 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-difluoroheptan-3-yloxymethyl)-4-(4-prop-2-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 129171115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).