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

C20H29ClO2 — CID 145005105

IUPAC1-chloro-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)cc1
InChIInChI=1S/C10H16O2.C7H7Cl.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-6-2-4-7(8)5-3-6;1-3-2/h5-6H2,1-4H3;2-5H,1H3;3H,1H2,2H3
InChIKeyOWNCYUGFISCLCQ-UHFFFAOYSA-N
MW336.90 g/mol
LogP6.28
Rot. Bonds1

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

1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene (PubChem CID 145005105) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
PubChem CID145005105
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name1-chloro-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)cc1
InChIInChI=1S/C10H16O2.C7H7Cl.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-6-2-4-7(8)5-3-6;1-3-2/h5-6H2,1-4H3;2-5H,1H3;3H,1H2,2H3
InChIKeyOWNCYUGFISCLCQ-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.90
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene
CID 145005121
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
1-chloro-4-methylbenzene;zinc
CID 174694335
1-chloro-4-methylbenzene;styrene
CID 158372531
1-chloro-4-methylbenzene;formic acid
CID 158103199
1-chloro-4-methylbenzene;pentane
CID 142041532
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
CID 142078816
1-chloro-4-(4-methylphenyl)benzene;methanol;methylidenecyclopropane
CID 144971692
4-(4-chlorophenyl)-6-methyl-4-prop-2-enoxy-1H-3,1-benzoxazin-2-one
CID 11427483
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
8-ethyl-2,2-dimethyl-3H-chromen-4-one
CID 64698496

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The IUPAC name of 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene (CID 145005105) is 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene.
What is the SMILES notation for 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The canonical SMILES for 1-chloro-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)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
The InChIKey is OWNCYUGFISCLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C7H7Cl.C3H6/c1-5-8-7(2)6-10(3,4)12-9(8)11;1-6-2-4-7(8)5-3-6;1-3-2/h5-6H2,1-4H3;2-5H,1H3;3H,1H2,2H3.
What are the key properties of 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene?
1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene has a molecular weight of 336.90 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;5-ethyl-2,2,4-trimethyl-3H-pyran-6-one;prop-1-ene is sourced from PubChem (CID 145005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).