5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C20H26O4 — CID 5320195

IUPAC5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESC/C=C\C(=C/C)CC/C=C(\C)CC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H26O4/c1-6-9-15(7-2)11-8-10-14(3)12-16-13-17(21)19(23-4)20(24-5)18(16)22/h6-7,9-10,13H,8,11-12H2,1-5H3/b9-6-,14-10+,15-7+
InChIKeyANADSPNYXLLDHF-BNNQPLILSA-N
MW330.42 g/mol
LogP4.21
Rot. Bonds8

About 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 5320195) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID5320195
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESC/C=C\C(=C/C)CC/C=C(\C)CC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H26O4/c1-6-9-15(7-2)11-8-10-14(3)12-16-13-17(21)19(23-4)20(24-5)18(16)22/h6-7,9-10,13H,8,11-12H2,1-5H3/b9-6-,14-10+,15-7+
InChIKeyANADSPNYXLLDHF-BNNQPLILSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.21
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Coenzyme Q1
CID 4462
Coenzyme Q2
CID 5280346
CoQ4
CID 5283545
Irisquinone
CID 5318483
Pallasone A
CID 5928229
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
Anserinone A
CID 177381
2,5-Dimethoxy-3-undecyl-[1,4]benzoquinone
CID 5086864
2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 21668690
2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-
CID 3017085
Ubiquinone Q3
CID 6440937
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10902296

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 5320195) is 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is C/C=C\C(=C/C)CC/C=C(\C)CC1=CC(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is ANADSPNYXLLDHF-BNNQPLILSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-9-15(7-2)11-8-10-14(3)12-16-13-17(21)19(23-4)20(24-5)18(16)22/h6-7,9-10,13H,8,11-12H2,1-5H3/b9-6-,14-10+,15-7+.
What are the key properties of 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 330.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5320195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).