3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one

C29H38O3 — CID 122362393

IUPAC3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc2cc(C/C=C(\C)CCC=C(C)C)c(=O)oc2cc1O
InChIInChI=1S/C29H38O3/c1-20(2)9-7-11-22(5)13-15-24-17-26-18-25(29(31)32-28(26)19-27(24)30)16-14-23(6)12-8-10-21(3)4/h9-10,13-14,17-19,30H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+
InChIKeyMTBRFWOJBXIYEH-MSKUYSOUSA-N
MW434.62 g/mol
LogP7.97
Rot. Bonds10

About 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one

3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one (PubChem CID 122362393) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
PubChem CID122362393
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc2cc(C/C=C(\C)CCC=C(C)C)c(=O)oc2cc1O
InChIInChI=1S/C29H38O3/c1-20(2)9-7-11-22(5)13-15-24-17-26-18-25(29(31)32-28(26)19-27(24)30)16-14-23(6)12-8-10-21(3)4/h9-10,13-14,17-19,30H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+
InChIKeyMTBRFWOJBXIYEH-MSKUYSOUSA-N
XLogP7.97
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
CID 134912179
6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 102156895
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
CID 134990013
7-hydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one
CID 10879399
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one?
The IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one (CID 122362393) is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one is CC(C)=CCC/C(C)=C/Cc1cc2cc(C/C=C(\C)CCC=C(C)C)c(=O)oc2cc1O.
What is the InChIKey of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one?
The InChIKey is MTBRFWOJBXIYEH-MSKUYSOUSA-N. The full InChI is InChI=1S/C29H38O3/c1-20(2)9-7-11-22(5)13-15-24-17-26-18-25(29(31)32-28(26)19-27(24)30)16-14-23(6)12-8-10-21(3)4/h9-10,13-14,17-19,30H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+.
What are the key properties of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one?
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one has a molecular weight of 434.62 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 122362393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).