3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene

C28H36O2 — CID 143275540

IUPAC3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene
SMILESC=C(C)/C=C\C=C/CCC=C(C)C.CC1(C)C=Cc2c(ccc3c2CCCC3=O)O1
InChIInChI=1S/C15H16O2.C13H20/c1-15(2)9-8-12-10-4-3-5-13(16)11(10)6-7-14(12)17-15;1-12(2)10-8-6-5-7-9-11-13(3)4/h6-9H,3-5H2,1-2H3;5-6,8,10-11H,1,7,9H2,2-4H3/b;6-5-,10-8-
InChIKeyXORDZVGZWCOPBI-HXTFECAHSA-N
MW404.59 g/mol
LogP7.81
Rot. Bonds5

About 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene

3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene (PubChem CID 143275540) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene.

Molecular Properties

Compound Name3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene
PubChem CID143275540
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene
SMILESC=C(C)/C=C\C=C/CCC=C(C)C.CC1(C)C=Cc2c(ccc3c2CCCC3=O)O1
InChIInChI=1S/C15H16O2.C13H20/c1-15(2)9-8-12-10-4-3-5-13(16)11(10)6-7-14(12)17-15;1-12(2)10-8-6-5-7-9-11-13(3)4/h6-9H,3-5H2,1-2H3;5-6,8,10-11H,1,7,9H2,2-4H3/b;6-5-,10-8-
InChIKeyXORDZVGZWCOPBI-HXTFECAHSA-N
XLogP7.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene?
The IUPAC name of 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene (CID 143275540) is 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene.
What is the SMILES notation for 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene?
The canonical SMILES for 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene is C=C(C)/C=C\C=C/CCC=C(C)C.CC1(C)C=Cc2c(ccc3c2CCCC3=O)O1.
What is the InChIKey of 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene?
The InChIKey is XORDZVGZWCOPBI-HXTFECAHSA-N. The full InChI is InChI=1S/C15H16O2.C13H20/c1-15(2)9-8-12-10-4-3-5-13(16)11(10)6-7-14(12)17-15;1-12(2)10-8-6-5-7-9-11-13(3)4/h6-9H,3-5H2,1-2H3;5-6,8,10-11H,1,7,9H2,2-4H3/b;6-5-,10-8-.
What are the key properties of 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene?
3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene has a molecular weight of 404.59 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9,10-dihydro-8H-benzo[f]chromen-7-one;(3Z,5Z)-2,10-dimethylundeca-1,3,5,9-tetraene is sourced from PubChem (CID 143275540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).