2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C18H26O4 — CID 139437012

IUPAC2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)(CC=C(C)C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C18H26O4/c1-8-18(5,10-9-11(2)3)13-12(4)14(19)16(21-6)17(22-7)15(13)20/h9H,8,10H2,1-7H3
InChIKeyGDDADQSOWSXSMW-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.73
Rot. Bonds6

About 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 139437012) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID139437012
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)(CC=C(C)C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C18H26O4/c1-8-18(5,10-9-11(2)3)13-12(4)14(19)16(21-6)17(22-7)15(13)20/h9H,8,10H2,1-7H3
InChIKeyGDDADQSOWSXSMW-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 139437012) is 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCC(C)(CC=C(C)C)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GDDADQSOWSXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-8-18(5,10-9-11(2)3)13-12(4)14(19)16(21-6)17(22-7)15(13)20/h9H,8,10H2,1-7H3.
What are the key properties of 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139437012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).