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

C31H54FO2- — CID 19776143

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])CC3F)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)21-29(31)32/h22-29H,5-21H2,1-4H3,(H,33,34)/p-1
InChIKeyJFENIYRYXBMOJI-UHFFFAOYSA-M
MW477.77 g/mol
LogP8.13
Rot. Bonds11

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

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate (PubChem CID 19776143) has the molecular formula C31H54FO2- and a molecular weight of 477.77 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate
PubChem CID19776143
Molecular FormulaC31H54FO2-
Molecular Weight477.77 g/mol
Exact Mass477.41
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])CC3F)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)21-29(31)32/h22-29H,5-21H2,1-4H3,(H,33,34)/p-1
InChIKeyJFENIYRYXBMOJI-UHFFFAOYSA-M
XLogP8.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 89248
Methyl tetrahydroabietate
CID 21116461
Tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid
CID 95347
Tetrahydroabietic Acid (Stereoisomer)
CID 118722784
Methyl bicyclo[2.2.2]octane-1-carboxylate
CID 524279
Methyl 4-fluorobicyclo[2.2.2]octane-1-carboxylate
CID 12765156
CID 276330
CID 276330
Tricyclohexylacetic acid acid
CID 22107302
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
CID 54520203
4-Isopropylbicyclo[2.2.2]octane-1-carboxylic acid
CID 57700792
4-tert-Butylbicyclo[2.2.2]octane-1-carboxylic acid
CID 71444884
Propyl 4-[2-fluoro-2-(4-propyl-1-bicyclo[2.2.2]octanyl)ethyl]cyclohexane-1-carboxylate
CID 18605237

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate (CID 19776143) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)[O-])CC3F)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate?
The InChIKey is JFENIYRYXBMOJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)21-29(31)32/h22-29H,5-21H2,1-4H3,(H,33,34)/p-1.
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate?
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylate has a molecular weight of 477.77 g/mol, XLogP of 8.13, 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]-3-fluoro-4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 19776143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).