cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one

C28H42O4 — CID 174733602

IUPACcyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1(C(=O)C2CCCCC2)C=CCC=C1.COC1(C(=O)CC(C)(C)C)C=CCC=C1C
InChIInChI=1S/C14H20O2.C14H22O2/c1-16-14(10-6-3-7-11-14)13(15)12-8-4-2-5-9-12;1-11-8-6-7-9-14(11,16-5)12(15)10-13(2,3)4/h6-7,10-12H,2-5,8-9H2,1H3;7-9H,6,10H2,1-5H3
InChIKeyPBQRXCISUUEMBQ-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.32
Rot. Bonds6

About cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one

cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 174733602) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Namecyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
PubChem CID174733602
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Namecyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1(C(=O)C2CCCCC2)C=CCC=C1.COC1(C(=O)CC(C)(C)C)C=CCC=C1C
InChIInChI=1S/C14H20O2.C14H22O2/c1-16-14(10-6-3-7-11-14)13(15)12-8-4-2-5-9-12;1-11-8-6-7-9-14(11,16-5)12(15)10-13(2,3)4/h6-7,10-12H,2-5,8-9H2,1H3;7-9H,6,10H2,1-5H3
InChIKeyPBQRXCISUUEMBQ-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one (CID 174733602) is cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one is COC1(C(=O)C2CCCCC2)C=CCC=C1.COC1(C(=O)CC(C)(C)C)C=CCC=C1C.
What is the InChIKey of cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is PBQRXCISUUEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C14H22O2/c1-16-14(10-6-3-7-11-14)13(15)12-8-4-2-5-9-12;1-11-8-6-7-9-14(11,16-5)12(15)10-13(2,3)4/h6-7,10-12H,2-5,8-9H2,1H3;7-9H,6,10H2,1-5H3.
What are the key properties of cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one?
cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 442.64 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 174733602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).