2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H34O4 — CID 74051840

IUPAC2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC1=CC(CC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)OC1=O
InChIInChI=1S/C27H34O4/c1-18(2)8-6-11-23-17-25(31-27(23)30)14-20(4)10-7-9-19(3)12-13-22-16-24(28)15-21(5)26(22)29/h8,10,12,15-17,25H,6-7,9,11,13-14H2,1-5H3
InChIKeyPRJQMQHHBMRRQA-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.06
Rot. Bonds10

About 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 74051840) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID74051840
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC1=CC(CC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)OC1=O
InChIInChI=1S/C27H34O4/c1-18(2)8-6-11-23-17-25(31-27(23)30)14-20(4)10-7-9-19(3)12-13-22-16-24(28)15-21(5)26(22)29/h8,10,12,15-17,25H,6-7,9,11,13-14H2,1-5H3
InChIKeyPRJQMQHHBMRRQA-UHFFFAOYSA-N
XLogP6.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.06
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-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 74051840) is 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC1=CC(CC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)OC1=O.
What is the InChIKey of 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PRJQMQHHBMRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-18(2)8-6-11-23-17-25(31-27(23)30)14-20(4)10-7-9-19(3)12-13-22-16-24(28)15-21(5)26(22)29/h8,10,12,15-17,25H,6-7,9,11,13-14H2,1-5H3.
What are the key properties of 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 422.57 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-8-[4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 74051840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).