3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one

C13H20O2 — CID 91011150

IUPAC3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=O)C=CC1(C)C(C)C(C)O
InChIInChI=1S/C13H20O2/c1-5-11-8-12(15)6-7-13(11,4)9(2)10(3)14/h6-10,14H,5H2,1-4H3
InChIKeyCWSURPLVYUCJPC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds3

About 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one

3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 91011150) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
PubChem CID91011150
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=O)C=CC1(C)C(C)C(C)O
InChIInChI=1S/C13H20O2/c1-5-11-8-12(15)6-7-13(11,4)9(2)10(3)14/h6-10,14H,5H2,1-4H3
InChIKeyCWSURPLVYUCJPC-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one (CID 91011150) is 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one is CCC1=CC(=O)C=CC1(C)C(C)C(C)O.
What is the InChIKey of 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is CWSURPLVYUCJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-11-8-12(15)6-7-13(11,4)9(2)10(3)14/h6-10,14H,5H2,1-4H3.
What are the key properties of 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).