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

C32H57FO2 — CID 19776168

IUPAC3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid
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)
InChIKeyPDWYIKRAPKRNQO-UHFFFAOYSA-N
MW492.80 g/mol
LogP9.85
Rot. Bonds12

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

3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 19776168) has the molecular formula C32H57FO2 and a molecular weight of 492.80 g/mol. Its IUPAC name is 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid
PubChem CID19776168
Molecular FormulaC32H57FO2
Molecular Weight492.80 g/mol
Exact Mass492.43
IUPAC Name3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid
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)
InChIKeyPDWYIKRAPKRNQO-UHFFFAOYSA-N
XLogP9.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Bicyclo[2.2.2]octane-1-carboxylic acid
CID 136534
4'-Butyl-1,1'-bi(cyclohexyl)-4-carboxylic acid
CID 1712162
4-Methylbicyclo[2.2.2]octane-1-carboxylic acid
CID 136544
4-Fluorobicyclo[2.2.2]octane-1-carboxylic acid
CID 12765157
4-Hexylbicyclo[2.2.2]octane-1-carboxylic acid
CID 9549664
4-(Trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 47003599
(trans,trans)-4'-Pentyl-(1,1'-bicyclohexyl)-4-carboxylic acid
CID 1712164
3-[(1R,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid
CID 11744197
Tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid
CID 95347
4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid
CID 4241466
trans-4'-Propyl-(1,1'-bicyclohexyl)-4-carboxylic Acid
CID 793726
2-(Bicyclo(2.2.2)octan-1-yl)acetic acid
CID 115013429

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid (CID 19776168) is 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid 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-carboxylic acid?
The InChIKey is PDWYIKRAPKRNQO-UHFFFAOYSA-N. 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).
What are the key properties of 3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid?
3-fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.80 g/mol, XLogP of 9.85, 12 rotatable bonds, 1 hydrogen bond donors, and 1 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-carboxylic acid is sourced from PubChem (CID 19776168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).