(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C13H22O — CID 76968694

IUPAC(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C\[C@H](C)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7-/t11-/m0/s1
InChIKeyCNOPDZWOYFOHGN-TVRMLOFPSA-N
MW194.32 g/mol
LogP3.45
Rot. Bonds2

About (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 76968694) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID76968694
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C\[C@H](C)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7-/t11-/m0/s1
InChIKeyCNOPDZWOYFOHGN-TVRMLOFPSA-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

Analyze (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol with MolForge

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Related Compounds

(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
CID 129412182
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
CID 154785740
(2Z,4E,6R,7R,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-triene-1,6-diol
CID 11088042
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,8-dien-4-yne-1,6-diol
CID 85345537
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640
ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
CID 142889389
phenyl-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]diazene
CID 57140272
3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
CID 91747800

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 76968694) is (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CC1=C(/C=C\[C@H](C)O)C(C)(C)CCC1.
What is the InChIKey of (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is CNOPDZWOYFOHGN-TVRMLOFPSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7-/t11-/m0/s1.
What are the key properties of (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-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 (Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 76968694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).