1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol

C13H24O4 — CID 72751004

IUPAC1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol
SMILESCC(O)C=CC1(O)C(C)(C)CC(O)CC1(C)O
InChIInChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3
InChIKeyCTCKPFXFWVNGLG-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.59
Rot. Bonds2

About 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol

1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol (PubChem CID 72751004) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol
PubChem CID72751004
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol
SMILESCC(O)C=CC1(O)C(C)(C)CC(O)CC1(C)O
InChIInChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3
InChIKeyCTCKPFXFWVNGLG-UHFFFAOYSA-N
XLogP0.59
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one
CID 51136538
Mactraxanthin
CID 102158275
7',8'-Didehydro-5,6-dihydro-b,b-carotene-3,3',5,6-tetrol
CID 14034165
6-Epikarpoxanthin
CID 131751644
5,6-Diepikarpoxanthin
CID 102507350
12-Hydroxy-6-epi-albrassitriol
CID 10588128
Wilsonol B
CID 46217788
Wilsonol A
CID 71746438
7-Megastigmene-3,5,6,9-tetraol
CID 637237
Wilsonol C
CID 71746439
Karpoxanthin
CID 23258401
Carpoxanthin
CID 131751643

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol?
The IUPAC name of 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol (CID 72751004) is 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol?
The canonical SMILES for 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol is CC(O)C=CC1(O)C(C)(C)CC(O)CC1(C)O.
What is the InChIKey of 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol?
The InChIKey is CTCKPFXFWVNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3.
What are the key properties of 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol?
1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol has a molecular weight of 244.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 72751004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).