2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione

C22H26O4 — CID 118548785

IUPAC2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H26O4/c1-4-5-15-10-14(2)21(20(11-15)25-3)22-18(23)12-17(13-19(22)24)16-6-8-26-9-7-16/h10-11,16-17,22H,6-9,12-13H2,1-3H3
InChIKeyHEMFZPYENSMSIZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.43
Rot. Bonds3

About 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione

2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione (PubChem CID 118548785) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
PubChem CID118548785
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H26O4/c1-4-5-15-10-14(2)21(20(11-15)25-3)22-18(23)12-17(13-19(22)24)16-6-8-26-9-7-16/h10-11,16-17,22H,6-9,12-13H2,1-3H3
InChIKeyHEMFZPYENSMSIZ-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione (CID 118548785) is 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione is CC#Cc1cc(C)c(C2C(=O)CC(C3CCOCC3)CC2=O)c(OC)c1.
What is the InChIKey of 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The InChIKey is HEMFZPYENSMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-4-5-15-10-14(2)21(20(11-15)25-3)22-18(23)12-17(13-19(22)24)16-6-8-26-9-7-16/h10-11,16-17,22H,6-9,12-13H2,1-3H3.
What are the key properties of 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione?
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 118548785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).