1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one

C15H24O2 — CID 67419314

IUPAC1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CCC=C1C
InChIInChI=1S/C15H24O2/c1-4-5-6-11-14(16)15(17-3)13-10-8-7-9-12(13)2/h8-10,13,15H,4-7,11H2,1-3H3
InChIKeyOWDZSAOETIGNNP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds7

About 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one

1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one (PubChem CID 67419314) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one.

Molecular Properties

Compound Name1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
PubChem CID67419314
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CCC=C1C
InChIInChI=1S/C15H24O2/c1-4-5-6-11-14(16)15(17-3)13-10-8-7-9-12(13)2/h8-10,13,15H,4-7,11H2,1-3H3
InChIKeyOWDZSAOETIGNNP-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one?
The IUPAC name of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one (CID 67419314) is 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one.
What is the SMILES notation for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one?
The canonical SMILES for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one is CCCCCC(=O)C(OC)C1C=CCC=C1C.
What is the InChIKey of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one?
The InChIKey is OWDZSAOETIGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-6-11-14(16)15(17-3)13-10-8-7-9-12(13)2/h8-10,13,15H,4-7,11H2,1-3H3.
What are the key properties of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one?
1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one is sourced from PubChem (CID 67419314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).