1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one

C21H38O2 — CID 70445131

IUPAC1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one
SMILESCCCC1CCC(OCC2CCC(CCC(=O)CC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-17-11-14-21(15-12-17)23-16-19-8-6-18(7-9-19)10-13-20(22)4-2/h17-19,21H,3-16H2,1-2H3
InChIKeyRDWMXRBJQBCFAC-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.93
Rot. Bonds9

About 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one

1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one (PubChem CID 70445131) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one
PubChem CID70445131
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one
SMILESCCCC1CCC(OCC2CCC(CCC(=O)CC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-17-11-14-21(15-12-17)23-16-19-8-6-18(7-9-19)10-13-20(22)4-2/h17-19,21H,3-16H2,1-2H3
InChIKeyRDWMXRBJQBCFAC-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one?
The IUPAC name of 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one (CID 70445131) is 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one.
What is the SMILES notation for 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one?
The canonical SMILES for 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one is CCCC1CCC(OCC2CCC(CCC(=O)CC)CC2)CC1.
What is the InChIKey of 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one?
The InChIKey is RDWMXRBJQBCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-17-11-14-21(15-12-17)23-16-19-8-6-18(7-9-19)10-13-20(22)4-2/h17-19,21H,3-16H2,1-2H3.
What are the key properties of 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one?
1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one has a molecular weight of 322.53 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one is sourced from PubChem (CID 70445131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).