1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one

C18H27ClO2 — CID 171811296

IUPAC1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1.CCCOc1c(Cl)cccc1CC
InChIInChI=1S/C11H15ClO.C7H12O/c1-3-8-13-11-9(4-2)6-5-7-10(11)12;1-6-2-4-7(8)5-3-6/h5-7H,3-4,8H2,1-2H3;6H,2-5H2,1H3
InChIKeyZJTDCDHPPOHSKX-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.46
Rot. Bonds4

About 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one

1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one (PubChem CID 171811296) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one.

Molecular Properties

Compound Name1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one
PubChem CID171811296
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one
SMILESCC1CCC(=O)CC1.CCCOc1c(Cl)cccc1CC
InChIInChI=1S/C11H15ClO.C7H12O/c1-3-8-13-11-9(4-2)6-5-7-10(11)12;1-6-2-4-7(8)5-3-6/h5-7H,3-4,8H2,1-2H3;6H,2-5H2,1H3
InChIKeyZJTDCDHPPOHSKX-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one?
The IUPAC name of 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one (CID 171811296) is 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one.
What is the SMILES notation for 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one?
The canonical SMILES for 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one is CC1CCC(=O)CC1.CCCOc1c(Cl)cccc1CC.
What is the InChIKey of 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one?
The InChIKey is ZJTDCDHPPOHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO.C7H12O/c1-3-8-13-11-9(4-2)6-5-7-10(11)12;1-6-2-4-7(8)5-3-6/h5-7H,3-4,8H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one?
1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one has a molecular weight of 310.87 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one is sourced from PubChem (CID 171811296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).