3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C13H22O — CID 15715946

IUPAC3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+
InChIKeySPJJJLMGNIWHRG-VOTSOKGWSA-N
MW194.32 g/mol
LogP3.45
Rot. Bonds2

About 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol

3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 15715946) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID15715946
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+
InChIKeySPJJJLMGNIWHRG-VOTSOKGWSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Retinol
CID 445354
Lutein A
CID 5281243
Cryptoxanthin
CID 5281235
beta-Ionol, (E)-
CID 5373729
13-cis-Retinol
CID 9904001
p-Menth-1-en-3-ol
CID 10282
Dehydrodihydroionol
CID 62126
cis-Piperitol
CID 85567
Isophorol
CID 79016
9-cis-Retinol
CID 9947823
11-cis-Retinol
CID 5280382
Lactucaxanthin
CID 5281242

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 15715946) is 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is CC/C=C/C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is SPJJJLMGNIWHRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 194.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 15715946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).