4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate

C31H53F2O2- — CID 19776161

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35)/p-1
InChIKeyJLSKMULWKPEPDV-UHFFFAOYSA-M
MW495.76 g/mol
LogP8.07
Rot. Bonds11

About 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate (PubChem CID 19776161) has the molecular formula C31H53F2O2- and a molecular weight of 495.76 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate
PubChem CID19776161
Molecular FormulaC31H53F2O2-
Molecular Weight495.76 g/mol
Exact Mass495.40
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35)/p-1
InChIKeyJLSKMULWKPEPDV-UHFFFAOYSA-M
XLogP8.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.76
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate (CID 19776161) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])C(F)C3F)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate?
The InChIKey is JLSKMULWKPEPDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35)/p-1.
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate?
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate has a molecular weight of 495.76 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 19776161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).