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

C26H36O3 — CID 154934626

IUPAC(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(O[C@@](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+/t26-/m0/s1
InChIKeySVPPIEMGFHBPOA-DKGRHVEHSA-N
MW396.57 g/mol
LogP6.72
Rot. Bonds10

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

(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione (PubChem CID 154934626) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
PubChem CID154934626
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(O[C@@](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+/t26-/m0/s1
InChIKeySVPPIEMGFHBPOA-DKGRHVEHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The IUPAC name of (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione (CID 154934626) is (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione.
What is the SMILES notation for (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The canonical SMILES for (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(O[C@@](C)(CC/C=C(\C)CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
The InChIKey is SVPPIEMGFHBPOA-DKGRHVEHSA-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+/t26-/m0/s1.
What are the key properties of (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione?
(2S)-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 (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pentylchromene-5,8-dione is sourced from PubChem (CID 154934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).