1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene

C20H28Cl2O2 — CID 145005121

IUPAC1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
SMILESC=CC.CCC1=C(C)CC(C)(C)OC1=O.Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H16O2.C7H6Cl2.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-5-2-3-6(8)7(9)4-5;1-3-2/h5-6H2,1-4H3;2-4H,1H3;3H,1H2,2H3
InChIKeyCSNSCXCRZOPBSR-UHFFFAOYSA-N
MW371.35 g/mol
LogP6.93
Rot. Bonds1

About 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene

1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene (PubChem CID 145005121) has the molecular formula C20H28Cl2O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene.

Molecular Properties

Compound Name1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
PubChem CID145005121
Molecular FormulaC20H28Cl2O2
Molecular Weight371.35 g/mol
Exact Mass370.15
IUPAC Name1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
SMILESC=CC.CCC1=C(C)CC(C)(C)OC1=O.Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H16O2.C7H6Cl2.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-5-2-3-6(8)7(9)4-5;1-3-2/h5-6H2,1-4H3;2-4H,1H3;3H,1H2,2H3
InChIKeyCSNSCXCRZOPBSR-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The IUPAC name of 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene (CID 145005121) is 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene.
What is the SMILES notation for 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The canonical SMILES for 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene is C=CC.CCC1=C(C)CC(C)(C)OC1=O.Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The InChIKey is CSNSCXCRZOPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C7H6Cl2.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-5-2-3-6(8)7(9)4-5;1-3-2/h5-6H2,1-4H3;2-4H,1H3;3H,1H2,2H3.
What are the key properties of 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene has a molecular weight of 371.35 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene is sourced from PubChem (CID 145005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).