1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

C10H13ClO2 — CID 19990332

IUPAC1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(Cl)=CC1(C)O
InChIInChI=1S/C10H13ClO2/c1-3-9(12)8-5-4-7(11)6-10(8,2)13/h4-6,8,13H,3H2,1-2H3
InChIKeyZACRPZMWGRPAAQ-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.03
Rot. Bonds2

About 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 19990332) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID19990332
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(Cl)=CC1(C)O
InChIInChI=1S/C10H13ClO2/c1-3-9(12)8-5-4-7(11)6-10(8,2)13/h4-6,8,13H,3H2,1-2H3
InChIKeyZACRPZMWGRPAAQ-UHFFFAOYSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (CID 19990332) is 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC(Cl)=CC1(C)O.
What is the InChIKey of 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is ZACRPZMWGRPAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-3-9(12)8-5-4-7(11)6-10(8,2)13/h4-6,8,13H,3H2,1-2H3.
What are the key properties of 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 200.66 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 19990332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).