(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol

C13H20O — CID 6428792

IUPAC(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CC=C1
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+
InChIKeySJICFWRZYCWFOK-BQYQJAHWSA-N
MW192.30 g/mol
LogP3.23
Rot. Bonds2

About (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol

(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol (PubChem CID 6428792) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
PubChem CID6428792
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CC=C1
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+
InChIKeySJICFWRZYCWFOK-BQYQJAHWSA-N
XLogP3.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol with MolForge

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Related Compounds

alpha-IONOL
CID 5363817
beta-Ionol, (E)-
CID 5373729
3,4-Didehydroretinol
CID 6436043
8-Hydroxy-alpha-humulene
CID 12445034
3,3,6-Trimethyl-1,5-heptadien-4-ol
CID 100197
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 109264
(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 6504386
(2E,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-2,4-pentadiene-1-ol
CID 9964517
(E,2S)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 44424856
(1S,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 21631034
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 101696
beta-Ionylideneethanol
CID 53425840

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol (CID 6428792) is (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol is CC1=C(/C=C/C(C)O)C(C)(C)CC=C1.
What is the InChIKey of (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The InChIKey is SJICFWRZYCWFOK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol has a molecular weight of 192.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol is sourced from PubChem (CID 6428792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).