1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one

C18H30O2 — CID 67498274

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
SMILESCOCC1(C(=O)CCCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C18H30O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3
InChIKeyUVQMFDRFIBDNAZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.70
Rot. Bonds10

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one (PubChem CID 67498274) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
PubChem CID67498274
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
SMILESCOCC1(C(=O)CCCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C18H30O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3
InChIKeyUVQMFDRFIBDNAZ-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.70
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-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one (CID 67498274) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one is COCC1(C(=O)CCCCCCC(C)C)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
The InChIKey is UVQMFDRFIBDNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one is sourced from PubChem (CID 67498274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).