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

C13H20O — CID 71354538

IUPAC4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
SMILESCC1=C(C=CC(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
InChIKeySJICFWRZYCWFOK-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.23
Rot. Bonds2

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

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol (PubChem CID 71354538) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
PubChem CID71354538
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol
SMILESCC1=C(C=CC(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
InChIKeySJICFWRZYCWFOK-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol (CID 71354538) is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol is CC1=C(C=CC(C)O)C(C)(C)CC=C1.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
The InChIKey is SJICFWRZYCWFOK-UHFFFAOYSA-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.
What are the key properties of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol?
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 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol is sourced from PubChem (CID 71354538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).