4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

C19H34O3 — CID 57180748

IUPAC4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCOC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C19H34O3/c1-3-5-15-6-8-16(9-7-15)19(18(20)21)12-10-17(11-13-19)22-14-4-2/h15-17H,3-14H2,1-2H3,(H,20,21)
InChIKeyRBKQKWZOGCPTBZ-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.03
Rot. Bonds7

About 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57180748) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57180748
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCOC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C19H34O3/c1-3-5-15-6-8-16(9-7-15)19(18(20)21)12-10-17(11-13-19)22-14-4-2/h15-17H,3-14H2,1-2H3,(H,20,21)
InChIKeyRBKQKWZOGCPTBZ-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57180748) is 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is CCCOC1CCC(C(=O)O)(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is RBKQKWZOGCPTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-5-15-6-8-16(9-7-15)19(18(20)21)12-10-17(11-13-19)22-14-4-2/h15-17H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 310.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57180748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).