5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C19H26O4 — CID 15956537

IUPAC5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CC/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C19H26O4/c1-13(2)8-6-9-14(3)10-7-11-15-12-16(20)18(22-4)19(23-5)17(15)21/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+
InChIKeyBBVZEWLULQKSCZ-GXDHUFHOSA-N
MW318.41 g/mol
LogP4.04
Rot. Bonds8

About 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15956537) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15956537
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CC/C=C(\C)CCC=C(C)C)=CC1=O
InChIInChI=1S/C19H26O4/c1-13(2)8-6-9-14(3)10-7-11-15-12-16(20)18(22-4)19(23-5)17(15)21/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+
InChIKeyBBVZEWLULQKSCZ-GXDHUFHOSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.04
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 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 15956537) is 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CC/C=C(\C)CCC=C(C)C)=CC1=O.
What is the InChIKey of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is BBVZEWLULQKSCZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(2)8-6-9-14(3)10-7-11-15-12-16(20)18(22-4)19(23-5)17(15)21/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+.
What are the key properties of 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15956537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).