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

C16H15ClO3 — CID 90239158

IUPAC2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H15ClO3/c1-3-5-10-8-11(17)15(14(9-10)20-2)16-12(18)6-4-7-13(16)19/h8-9,16H,4,6-7H2,1-2H3
InChIKeyRJDNKNSAOYQCON-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.13
Rot. Bonds2

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

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (PubChem CID 90239158) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
PubChem CID90239158
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H15ClO3/c1-3-5-10-8-11(17)15(14(9-10)20-2)16-12(18)6-4-7-13(16)19/h8-9,16H,4,6-7H2,1-2H3
InChIKeyRJDNKNSAOYQCON-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.13
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)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (CID 90239158) is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is CC#Cc1cc(Cl)c(C2C(=O)CCCC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The InChIKey is RJDNKNSAOYQCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-3-5-10-8-11(17)15(14(9-10)20-2)16-12(18)6-4-7-13(16)19/h8-9,16H,4,6-7H2,1-2H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione has a molecular weight of 290.75 g/mol, XLogP of 3.13, 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)cyclohexane-1,3-dione is sourced from PubChem (CID 90239158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).