1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one

C22H34O2 — CID 174733499

IUPAC1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one
SMILESCC1=CCC=C(C)C1.COC1(C(=O)CC(C)C)C(C)=CCC=C1C
InChIInChI=1S/C14H22O2.C8H12/c1-10(2)9-13(15)14(16-5)11(3)7-6-8-12(14)4;1-7-4-3-5-8(2)6-7/h7-8,10H,6,9H2,1-5H3;4-5H,3,6H2,1-2H3
InChIKeyRKVUIQSMAABFDS-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.96
Rot. Bonds4

About 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one

1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one (PubChem CID 174733499) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one
PubChem CID174733499
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one
SMILESCC1=CCC=C(C)C1.COC1(C(=O)CC(C)C)C(C)=CCC=C1C
InChIInChI=1S/C14H22O2.C8H12/c1-10(2)9-13(15)14(16-5)11(3)7-6-8-12(14)4;1-7-4-3-5-8(2)6-7/h7-8,10H,6,9H2,1-5H3;4-5H,3,6H2,1-2H3
InChIKeyRKVUIQSMAABFDS-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.96
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 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one (CID 174733499) is 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one is CC1=CCC=C(C)C1.COC1(C(=O)CC(C)C)C(C)=CCC=C1C.
What is the InChIKey of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one?
The InChIKey is RKVUIQSMAABFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C8H12/c1-10(2)9-13(15)14(16-5)11(3)7-6-8-12(14)4;1-7-4-3-5-8(2)6-7/h7-8,10H,6,9H2,1-5H3;4-5H,3,6H2,1-2H3.
What are the key properties of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one?
1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one has a molecular weight of 330.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 174733499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).