1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one

C18H20O2 — CID 88553324

IUPAC1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one
SMILESC=C=C=C=C=C=C=C(C)C(=O)CC1CC(C)CC(C)O1
InChIInChI=1S/C18H20O2/c1-5-6-7-8-9-10-15(3)18(19)13-17-12-14(2)11-16(4)20-17/h14,16-17H,1,11-13H2,2-4H3
InChIKeyMPPLIJWIVYXSBU-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.66
Rot. Bonds3

About 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one

1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one (PubChem CID 88553324) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one.

Molecular Properties

Compound Name1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one
PubChem CID88553324
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one
SMILESC=C=C=C=C=C=C=C(C)C(=O)CC1CC(C)CC(C)O1
InChIInChI=1S/C18H20O2/c1-5-6-7-8-9-10-15(3)18(19)13-17-12-14(2)11-16(4)20-17/h14,16-17H,1,11-13H2,2-4H3
InChIKeyMPPLIJWIVYXSBU-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one?
The IUPAC name of 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one (CID 88553324) is 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one.
What is the SMILES notation for 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one?
The canonical SMILES for 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one is C=C=C=C=C=C=C=C(C)C(=O)CC1CC(C)CC(C)O1.
What is the InChIKey of 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one?
The InChIKey is MPPLIJWIVYXSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-5-6-7-8-9-10-15(3)18(19)13-17-12-14(2)11-16(4)20-17/h14,16-17H,1,11-13H2,2-4H3.
What are the key properties of 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one?
1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one is sourced from PubChem (CID 88553324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).