3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

C13H18O2 — CID 5373836

IUPAC3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)C=CC1=O
InChIInChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+
InChIKeyFZJGHQBGWXPTDS-AATRIKPKSA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds2

About 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 5373836) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
PubChem CID5373836
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)C=CC1=O
InChIInChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+
InChIKeyFZJGHQBGWXPTDS-AATRIKPKSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Hydroxyzerumbone
CID 11218563
(5R)-2,6,9-Humulatrien-5-Ol-8-One
CID 11310871
(2E,6Z,10E)-6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
CID 11845833
Mitissimols C
CID 15939741
Mitibetaimol A
CID 139584287
4-Hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 72755901
6-(Hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
CID 73124146
4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
CID 44559680
(2E,4R,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 163188457
2,6,10-Cycloundecatrien-1-one, 6-(hydroxymethyl)-2,9,9-trimethyl-, (E,Z,Z)-
CID 165343388
Myrothin A
CID 170988339
Myrothin F
CID 170988344

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one (CID 5373836) is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one is CC1=C(/C=C/C(C)O)C(C)(C)C=CC1=O.
What is the InChIKey of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is FZJGHQBGWXPTDS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+.
What are the key properties of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one?
3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 5373836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).