3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C19H22O2 — CID 25205116

IUPAC3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)=CCC1=C(c2ccc(O)cc2)C2CCCC2C1=O
InChIInChI=1S/C19H22O2/c1-12(2)6-11-17-18(13-7-9-14(20)10-8-13)15-4-3-5-16(15)19(17)21/h6-10,15-16,20H,3-5,11H2,1-2H3
InChIKeyWSDHGZAKBJQNDP-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.50
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 25205116) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID25205116
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)=CCC1=C(c2ccc(O)cc2)C2CCCC2C1=O
InChIInChI=1S/C19H22O2/c1-12(2)6-11-17-18(13-7-9-14(20)10-8-13)15-4-3-5-16(15)19(17)21/h6-10,15-16,20H,3-5,11H2,1-2H3
InChIKeyWSDHGZAKBJQNDP-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 25205116) is 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CC(C)=CCC1=C(c2ccc(O)cc2)C2CCCC2C1=O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is WSDHGZAKBJQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-12(2)6-11-17-18(13-7-9-14(20)10-8-13)15-4-3-5-16(15)19(17)21/h6-10,15-16,20H,3-5,11H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 282.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(3-methylbut-2-enyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 25205116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).