1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one

C35H58O4 — CID 174733673

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one
SMILESCOC1(C(=O)CCCCCC(C)C)C=CCC=C1C.COCC1(C(=O)CCCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C18H30O2.C17H28O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18;1-14(2)10-6-5-7-12-16(18)17(19-4)13-9-8-11-15(17)3/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3;9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyVJKGHVHKEMRQJX-UHFFFAOYSA-N
MW542.85 g/mol
LogP9.15
Rot. Bonds18

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one (PubChem CID 174733673) has the molecular formula C35H58O4 and a molecular weight of 542.85 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one
PubChem CID174733673
Molecular FormulaC35H58O4
Molecular Weight542.85 g/mol
Exact Mass542.43
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one
SMILESCOC1(C(=O)CCCCCC(C)C)C=CCC=C1C.COCC1(C(=O)CCCCCCC(C)C)C=CCC=C1
InChIInChI=1S/C18H30O2.C17H28O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18;1-14(2)10-6-5-7-12-16(18)17(19-4)13-9-8-11-15(17)3/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3;9,11,13-14H,5-8,10,12H2,1-4H3
InChIKeyVJKGHVHKEMRQJX-UHFFFAOYSA-N
XLogP9.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
CID 67498587
1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67370575
1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]nonan-1-one
CID 67372813
1-[1-(methoxymethyl)-2,5-dimethylcyclopentyl]-7-methyloctan-1-one
CID 67498292
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
16-methyl-2-(16-methylheptadec-1-en-2-yloxy)heptadec-1-ene
CID 18517299
1-(1-methoxycyclohexyl)-5-methylhexan-1-one
CID 116748157
methyl 21-methyldocosanoate
CID 14178788
methoxymethane;16-methylheptadecanoic acid
CID 175921970
N-methoxy-7-methyloctanamide
CID 174552254
cyclohexene;6-methylheptanoic acid
CID 129275318
4-methylpentyl 16-methylheptadecanoate
CID 118937191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one (CID 174733673) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one is COC1(C(=O)CCCCCC(C)C)C=CCC=C1C.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;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one?
The InChIKey is VJKGHVHKEMRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C17H28O2/c1-16(2)11-7-4-5-8-12-17(19)18(15-20-3)13-9-6-10-14-18;1-14(2)10-6-5-7-12-16(18)17(19-4)13-9-8-11-15(17)3/h9-10,13-14,16H,4-8,11-12,15H2,1-3H3;9,11,13-14H,5-8,10,12H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one has a molecular weight of 542.85 g/mol, XLogP of 9.15, 18 rotatable bonds, 0 hydrogen bond donors, and 4 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;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one is sourced from PubChem (CID 174733673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).