4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one

C16H28O2 — CID 130176618

IUPAC4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one
SMILESCCCOC1(C)CCC(C2CCC(=O)CC2)CC1
InChIInChI=1S/C16H28O2/c1-3-12-18-16(2)10-8-14(9-11-16)13-4-6-15(17)7-5-13/h13-14H,3-12H2,1-2H3
InChIKeyKOZZUBPFXNVVKZ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.12
Rot. Bonds4

About 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one

4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one (PubChem CID 130176618) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one
PubChem CID130176618
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one
SMILESCCCOC1(C)CCC(C2CCC(=O)CC2)CC1
InChIInChI=1S/C16H28O2/c1-3-12-18-16(2)10-8-14(9-11-16)13-4-6-15(17)7-5-13/h13-14H,3-12H2,1-2H3
InChIKeyKOZZUBPFXNVVKZ-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one?
The IUPAC name of 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one (CID 130176618) is 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one?
The canonical SMILES for 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one is CCCOC1(C)CCC(C2CCC(=O)CC2)CC1.
What is the InChIKey of 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one?
The InChIKey is KOZZUBPFXNVVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-12-18-16(2)10-8-14(9-11-16)13-4-6-15(17)7-5-13/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one?
4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-4-propoxycyclohexyl)cyclohexan-1-one is sourced from PubChem (CID 130176618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).