2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one

C20H24O2 — CID 130183284

IUPAC2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESC=C(C)CCC1CCCc2c1oc(C1=CCCC=C1)cc2=O
InChIInChI=1S/C20H24O2/c1-14(2)11-12-16-9-6-10-17-18(21)13-19(22-20(16)17)15-7-4-3-5-8-15/h4,7-8,13,16H,1,3,5-6,9-12H2,2H3
InChIKeyRHOVWBIIRYLWPG-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.15
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one

2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 130183284) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID130183284
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one
SMILESC=C(C)CCC1CCCc2c1oc(C1=CCCC=C1)cc2=O
InChIInChI=1S/C20H24O2/c1-14(2)11-12-16-9-6-10-17-18(21)13-19(22-20(16)17)15-7-4-3-5-8-15/h4,7-8,13,16H,1,3,5-6,9-12H2,2H3
InChIKeyRHOVWBIIRYLWPG-UHFFFAOYSA-N
XLogP5.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.15
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-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one (CID 130183284) is 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one is C=C(C)CCC1CCCc2c1oc(C1=CCCC=C1)cc2=O.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is RHOVWBIIRYLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(2)11-12-16-9-6-10-17-18(21)13-19(22-20(16)17)15-7-4-3-5-8-15/h4,7-8,13,16H,1,3,5-6,9-12H2,2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one?
2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 296.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 130183284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).