2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one

C21H30O2 — CID 101390164

IUPAC2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CC/C=C(\C)CCC1(C)C=CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C21H30O2/c1-15(2)7-6-8-16(3)9-11-21(5)12-10-18-19(22)13-17(4)14-20(18)23-21/h7-8,10,12,17H,6,9,11,13-14H2,1-5H3/b16-8+
InChIKeyUOWOUGZXYWGOOB-LZYBPNLTSA-N
MW314.47 g/mol
LogP5.67
Rot. Bonds5

About 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one

2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one (PubChem CID 101390164) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one.

Molecular Properties

Compound Name2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one
PubChem CID101390164
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CC/C=C(\C)CCC1(C)C=CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C21H30O2/c1-15(2)7-6-8-16(3)9-11-21(5)12-10-18-19(22)13-17(4)14-20(18)23-21/h7-8,10,12,17H,6,9,11,13-14H2,1-5H3/b16-8+
InChIKeyUOWOUGZXYWGOOB-LZYBPNLTSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one?
The IUPAC name of 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one (CID 101390164) is 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one.
What is the SMILES notation for 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one?
The canonical SMILES for 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one is CC(C)=CC/C=C(\C)CCC1(C)C=CC2=C(CC(C)CC2=O)O1.
What is the InChIKey of 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one?
The InChIKey is UOWOUGZXYWGOOB-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(2)7-6-8-16(3)9-11-21(5)12-10-18-19(22)13-17(4)14-20(18)23-21/h7-8,10,12,17H,6,9,11,13-14H2,1-5H3/b16-8+.
What are the key properties of 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one?
2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one has a molecular weight of 314.47 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3,7-dimethylocta-3,6-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one is sourced from PubChem (CID 101390164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).