1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid

C27H48O2 — CID 18607513

IUPAC1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1(C2CCCCC2)CCC(CCCC)(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-15-25(23-13-9-7-10-14-23)19-21-26(22-20-25,16-6-4-2)27(24(28)29)17-11-8-12-18-27/h23H,3-22H2,1-2H3,(H,28,29)
InChIKeyDFCVFQPONLRYTL-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.53
Rot. Bonds9

About 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid

1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 18607513) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID18607513
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1(C2CCCCC2)CCC(CCCC)(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-15-25(23-13-9-7-10-14-23)19-21-26(22-20-25,16-6-4-2)27(24(28)29)17-11-8-12-18-27/h23H,3-22H2,1-2H3,(H,28,29)
InChIKeyDFCVFQPONLRYTL-UHFFFAOYSA-N
XLogP8.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid (CID 18607513) is 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCC1(C2CCCCC2)CCC(CCCC)(C2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is DFCVFQPONLRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-5-15-25(23-13-9-7-10-14-23)19-21-26(22-20-25,16-6-4-2)27(24(28)29)17-11-8-12-18-27/h23H,3-22H2,1-2H3,(H,28,29).
What are the key properties of 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 404.68 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dibutyl-4-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18607513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).