(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one

C21H30O2 — CID 34179280

IUPAC(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CCC/C=C(\C)CC[C@@]1(C)C=CC2=C(CCCC2=O)O1
InChIInChI=1S/C21H30O2/c1-16(2)8-5-6-9-17(3)12-14-21(4)15-13-18-19(22)10-7-11-20(18)23-21/h8-9,13,15H,5-7,10-12,14H2,1-4H3/b17-9+/t21-/m0/s1
InChIKeyLMGHOOQOKDPHHC-XHNXRLJJSA-N
MW314.47 g/mol
LogP5.81
Rot. Bonds6

About (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one

(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one (PubChem CID 34179280) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one.

Molecular Properties

Compound Name(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one
PubChem CID34179280
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CCC/C=C(\C)CC[C@@]1(C)C=CC2=C(CCCC2=O)O1
InChIInChI=1S/C21H30O2/c1-16(2)8-5-6-9-17(3)12-14-21(4)15-13-18-19(22)10-7-11-20(18)23-21/h8-9,13,15H,5-7,10-12,14H2,1-4H3/b17-9+/t21-/m0/s1
InChIKeyLMGHOOQOKDPHHC-XHNXRLJJSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one with MolForge

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Related Compounds

Galopiperone
CID 10664886
(inverted exclamation markA)-CBCQ
CID 146657629
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CID 163004757
2,2,7,8-Tetramethyl-5,6-ortho-quinonechroman
CID 192898
7,8-Dihydro-4-methyl-2h-1-benzopyran-2,5(6h)-dione
CID 12333358
2,2-Dimethyl-2,6,7,8-tetrahydro-5H-1-benzopyran-5-one
CID 11622435
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
2,2,6,6,8,8-Hexamethylchromene-5,7-dione
CID 85714133
2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 11666260
2-Octyl-2,6,7,8-tetrahydrochromen-5-one
CID 134967488
2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 134970326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one?
The IUPAC name of (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one (CID 34179280) is (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one.
What is the SMILES notation for (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one?
The canonical SMILES for (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one is CC(C)=CCC/C=C(\C)CC[C@@]1(C)C=CC2=C(CCCC2=O)O1.
What is the InChIKey of (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one?
The InChIKey is LMGHOOQOKDPHHC-XHNXRLJJSA-N. The full InChI is InChI=1S/C21H30O2/c1-16(2)8-5-6-9-17(3)12-14-21(4)15-13-18-19(22)10-7-11-20(18)23-21/h8-9,13,15H,5-7,10-12,14H2,1-4H3/b17-9+/t21-/m0/s1.
What are the key properties of (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one?
(2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one has a molecular weight of 314.47 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one is sourced from PubChem (CID 34179280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).