2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione

C18H19ClO3 — CID 90253275

IUPAC2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C)(C)CC2=O)c(OC)c1
InChIInChI=1S/C18H19ClO3/c1-5-6-11-7-12(19)16(15(8-11)22-4)17-13(20)9-18(2,3)10-14(17)21/h7-8,17H,9-10H2,1-4H3
InChIKeyUQXUUQFRULALTQ-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 90253275) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID90253275
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C)(C)CC2=O)c(OC)c1
InChIInChI=1S/C18H19ClO3/c1-5-6-11-7-12(19)16(15(8-11)22-4)17-13(20)9-18(2,3)10-14(17)21/h7-8,17H,9-10H2,1-4H3
InChIKeyUQXUUQFRULALTQ-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione (CID 90253275) is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione is CC#Cc1cc(Cl)c(C2C(=O)CC(C)(C)CC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UQXUUQFRULALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-5-6-11-7-12(19)16(15(8-11)22-4)17-13(20)9-18(2,3)10-14(17)21/h7-8,17H,9-10H2,1-4H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 318.80 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 90253275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).