2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione

C26H36O3 — CID 146657628

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CC/C=C(\C)CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C26H36O3/c1-6-7-8-14-21-18-23(27)22-15-17-26(5,29-25(22)24(21)28)16-10-13-20(4)12-9-11-19(2)3/h11,13,15,17-18H,6-10,12,14,16H2,1-5H3/b20-13+
InChIKeySVPPIEMGFHBPOA-DEDYPNTBSA-N
MW396.57 g/mol
LogP6.72
Rot. Bonds10

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione (PubChem CID 146657628) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
PubChem CID146657628
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CC/C=C(\C)CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C26H36O3/c1-6-7-8-14-21-18-23(27)22-15-17-26(5,29-25(22)24(21)28)16-10-13-20(4)12-9-11-19(2)3/h11,13,15,17-18H,6-10,12,14,16H2,1-5H3/b20-13+
InChIKeySVPPIEMGFHBPOA-DEDYPNTBSA-N
XLogP6.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Galopiperone
CID 10664886
(inverted exclamation markA)-CBCQ
CID 146657629
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 102438744
(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 11417377
(1-Dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 14682045
2,7,8-Trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 100958630
2-Methylidene-1-oxaspiro[5.5]undec-3-en-5-one
CID 20695159
2,2,7,8-Tetramethyl-5-methylidene-3,4-dihydrochromen-6-one
CID 59583916
2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
CID 71504626
2-But-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
CID 78089985

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione (CID 146657628) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(CC/C=C(\C)CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The InChIKey is SVPPIEMGFHBPOA-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H36O3/c1-6-7-8-14-21-18-23(27)22-15-17-26(5,29-25(22)24(21)28)16-10-13-20(4)12-9-11-19(2)3/h11,13,15,17-18H,6-10,12,14,16H2,1-5H3/b20-13+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione has a molecular weight of 396.57 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione is sourced from PubChem (CID 146657628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).