(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one

C10H18O3 — CID 15830314

IUPAC(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one
SMILESCOC(C)(C)/C(O)=C/C(=O)C(C)C
InChIInChI=1S/C10H18O3/c1-7(2)8(11)6-9(12)10(3,4)13-5/h6-7,12H,1-5H3/b9-6-
InChIKeyXWUBQHTYUUWTKE-TWGQIWQCSA-N
MW186.25 g/mol
LogP2.08
Rot. Bonds4

About (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one

(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one (PubChem CID 15830314) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one
PubChem CID15830314
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one
SMILESCOC(C)(C)/C(O)=C/C(=O)C(C)C
InChIInChI=1S/C10H18O3/c1-7(2)8(11)6-9(12)10(3,4)13-5/h6-7,12H,1-5H3/b9-6-
InChIKeyXWUBQHTYUUWTKE-TWGQIWQCSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one?
The IUPAC name of (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one (CID 15830314) is (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one is COC(C)(C)/C(O)=C/C(=O)C(C)C.
What is the InChIKey of (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one?
The InChIKey is XWUBQHTYUUWTKE-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)8(11)6-9(12)10(3,4)13-5/h6-7,12H,1-5H3/b9-6-.
What are the key properties of (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one?
(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one has a molecular weight of 186.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 15830314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).