3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate

C32H56FO2- — CID 19776167

IUPAC3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate
SMILESCCCCC(C(C)C1CCC(C2CCC(CCC)CC2)CC1)C1(CCC)CCC(C(=O)[O-])CC1F
InChIInChI=1S/C32H57FO2/c1-5-8-10-29(32(20-7-3)21-19-28(31(34)35)22-30(32)33)23(4)25-15-17-27(18-16-25)26-13-11-24(9-6-2)12-14-26/h23-30H,5-22H2,1-4H3,(H,34,35)/p-1
InChIKeyPDWYIKRAPKRNQO-UHFFFAOYSA-M
MW491.80 g/mol
LogP8.52
Rot. Bonds12

About 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate

3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate (PubChem CID 19776167) has the molecular formula C32H56FO2- and a molecular weight of 491.80 g/mol. Its IUPAC name is 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate
PubChem CID19776167
Molecular FormulaC32H56FO2-
Molecular Weight491.80 g/mol
Exact Mass491.43
IUPAC Name3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate
SMILESCCCCC(C(C)C1CCC(C2CCC(CCC)CC2)CC1)C1(CCC)CCC(C(=O)[O-])CC1F
InChIInChI=1S/C32H57FO2/c1-5-8-10-29(32(20-7-3)21-19-28(31(34)35)22-30(32)33)23(4)25-15-17-27(18-16-25)26-13-11-24(9-6-2)12-14-26/h23-30H,5-22H2,1-4H3,(H,34,35)/p-1
InChIKeyPDWYIKRAPKRNQO-UHFFFAOYSA-M
XLogP8.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate (CID 19776167) is 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate is CCCCC(C(C)C1CCC(C2CCC(CCC)CC2)CC1)C1(CCC)CCC(C(=O)[O-])CC1F.
What is the InChIKey of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate?
The InChIKey is PDWYIKRAPKRNQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H57FO2/c1-5-8-10-29(32(20-7-3)21-19-28(31(34)35)22-30(32)33)23(4)25-15-17-27(18-16-25)26-13-11-24(9-6-2)12-14-26/h23-30H,5-22H2,1-4H3,(H,34,35)/p-1.
What are the key properties of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate?
3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate has a molecular weight of 491.80 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19776167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).