1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one

C17H28O2 — CID 67429190

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
SMILESCOCC1(C(=O)CCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C17H28O2/c1-15(2)10-6-4-7-11-16(18)17(14-19-3)12-8-5-9-13-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3
InChIKeySIJIFNOWQKYZTE-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.31
Rot. Bonds9

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one (PubChem CID 67429190) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
PubChem CID67429190
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
SMILESCOCC1(C(=O)CCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C17H28O2/c1-15(2)10-6-4-7-11-16(18)17(14-19-3)12-8-5-9-13-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3
InChIKeySIJIFNOWQKYZTE-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.31
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]-7-methyloctan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one (CID 67429190) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one is COCC1(C(=O)CCCCCC(C)C)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
The InChIKey is SIJIFNOWQKYZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2)10-6-4-7-11-16(18)17(14-19-3)12-8-5-9-13-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.31, 9 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]-7-methyloctan-1-one is sourced from PubChem (CID 67429190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).