1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one

C19H32O2 — CID 67498587

IUPAC1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
SMILESCOCC1(C(=O)CCCCCC(C)C)C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-15(2)10-7-6-8-13-18(20)19(14-21-5)16(3)11-9-12-17(19)4/h11-12,15H,6-10,13-14H2,1-5H3
InChIKeySRIVXEWSHVHZSD-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.09
Rot. Bonds9

About 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one

1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one (PubChem CID 67498587) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
PubChem CID67498587
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
SMILESCOCC1(C(=O)CCCCCC(C)C)C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-15(2)10-7-6-8-13-18(20)19(14-21-5)16(3)11-9-12-17(19)4/h11-12,15H,6-10,13-14H2,1-5H3
InChIKeySRIVXEWSHVHZSD-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.09
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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Related Compounds

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
1-[1-(methoxymethyl)-2,5-dimethylcyclopentyl]-7-methyloctan-1-one
CID 67498292
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
7-methyl-1-[9-(propoxymethyl)fluoren-9-yl]octan-1-one
CID 67497818
1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67370575
methyl 21-methyldocosanoate
CID 14178788
methoxymethane;16-methylheptadecanoic acid
CID 175921970
7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407620
13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407730
N-methoxy-7-methyloctanamide
CID 174552254
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one (CID 67498587) is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one is COCC1(C(=O)CCCCCC(C)C)C(C)=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
The InChIKey is SRIVXEWSHVHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-15(2)10-7-6-8-13-18(20)19(14-21-5)16(3)11-9-12-17(19)4/h11-12,15H,6-10,13-14H2,1-5H3.
What are the key properties of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one?
1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one has a molecular weight of 292.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one is sourced from PubChem (CID 67498587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).