3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione

C17H30O4 — CID 123294668

IUPAC3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
SMILESCOC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O
InChIInChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3
InChIKeyCHEPUXZMWZXKIP-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.54
Rot. Bonds10

About 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione

3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione (PubChem CID 123294668) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione.

Molecular Properties

Compound Name3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
PubChem CID123294668
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione
SMILESCOC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O
InChIInChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3
InChIKeyCHEPUXZMWZXKIP-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Decylubiquinone
CID 2971
2-(10-Cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71583323
2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
2-(9,9-Dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71583322
2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 10471502
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 93508358
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
5-Methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
CID 71434663

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The IUPAC name of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione (CID 123294668) is 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione.
What is the SMILES notation for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The canonical SMILES for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione is COC(C(C)=O)=C(CC(C)CC(CC(C)C)OC)C(C)=O.
What is the InChIKey of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
The InChIKey is CHEPUXZMWZXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(2)8-15(20-6)9-12(3)10-16(13(4)18)17(21-7)14(5)19/h11-12,15H,8-10H2,1-7H3.
What are the key properties of 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione?
3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione has a molecular weight of 298.42 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methoxy-2,6-dimethylheptyl)hex-3-ene-2,5-dione is sourced from PubChem (CID 123294668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).