3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol

C17H24O4 — CID 76551281

IUPAC3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C#CC1=CC(O)C(OC)C(O)C1O)CCC=C(C)C
InChIInChI=1S/C17H24O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-20H,3,5,7H2,1-2,4H3
InChIKeyQMURELAJMFSPEF-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.33
Rot. Bonds4

About 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol

3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol (PubChem CID 76551281) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
PubChem CID76551281
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C#CC1=CC(O)C(OC)C(O)C1O)CCC=C(C)C
InChIInChI=1S/C17H24O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-20H,3,5,7H2,1-2,4H3
InChIKeyQMURELAJMFSPEF-UHFFFAOYSA-N
XLogP1.33
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The IUPAC name of 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol (CID 76551281) is 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol is C=C(C#CC1=CC(O)C(OC)C(O)C1O)CCC=C(C)C.
What is the InChIKey of 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The InChIKey is QMURELAJMFSPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-20H,3,5,7H2,1-2,4H3.
What are the key properties of 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol has a molecular weight of 292.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 76551281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).