(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one

C12H20O2 — CID 89058138

IUPAC(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one
SMILESC=C(/C=C(\CC(C)C)C(C)O)C(C)=O
InChIInChI=1S/C12H20O2/c1-8(2)6-12(11(5)14)7-9(3)10(4)13/h7-8,11,14H,3,6H2,1-2,4-5H3/b12-7+
InChIKeyWFPRQPDPQCOXHA-KPKJPENVSA-N
MW196.29 g/mol
LogP2.48
Rot. Bonds5

About (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one

(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one (PubChem CID 89058138) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one.

Molecular Properties

Compound Name(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one
PubChem CID89058138
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one
SMILESC=C(/C=C(\CC(C)C)C(C)O)C(C)=O
InChIInChI=1S/C12H20O2/c1-8(2)6-12(11(5)14)7-9(3)10(4)13/h7-8,11,14H,3,6H2,1-2,4-5H3/b12-7+
InChIKeyWFPRQPDPQCOXHA-KPKJPENVSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one?
The IUPAC name of (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one (CID 89058138) is (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one.
What is the SMILES notation for (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one?
The canonical SMILES for (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one is C=C(/C=C(\CC(C)C)C(C)O)C(C)=O.
What is the InChIKey of (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one?
The InChIKey is WFPRQPDPQCOXHA-KPKJPENVSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)6-12(11(5)14)7-9(3)10(4)13/h7-8,11,14H,3,6H2,1-2,4-5H3/b12-7+.
What are the key properties of (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one?
(E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1-hydroxyethyl)-7-methyl-3-methylideneoct-4-en-2-one is sourced from PubChem (CID 89058138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).