(E)-6-hydroxy-5-methyloct-3-en-2-one

C9H16O2 — CID 21022275

IUPAC(E)-6-hydroxy-5-methyloct-3-en-2-one
SMILESCCC(O)C(C)/C=C/C(C)=O
InChIInChI=1S/C9H16O2/c1-4-9(11)7(2)5-6-8(3)10/h5-7,9,11H,4H2,1-3H3/b6-5+
InChIKeyUIMCKVSZCHPOAN-AATRIKPKSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About (E)-6-hydroxy-5-methyloct-3-en-2-one

(E)-6-hydroxy-5-methyloct-3-en-2-one (PubChem CID 21022275) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-6-hydroxy-5-methyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-6-hydroxy-5-methyloct-3-en-2-one
PubChem CID21022275
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-6-hydroxy-5-methyloct-3-en-2-one
SMILESCCC(O)C(C)/C=C/C(C)=O
InChIInChI=1S/C9H16O2/c1-4-9(11)7(2)5-6-8(3)10/h5-7,9,11H,4H2,1-3H3/b6-5+
InChIKeyUIMCKVSZCHPOAN-AATRIKPKSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
(E)-5-ethylhept-3-en-2-one
CID 5463478
5-hydroxyhept-3-en-2-one
CID 74046190
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide
CID 87845920
(E,7R)-6,7-dihydroxynon-3-en-2-one
CID 101400347
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
(5E)-4-methylocta-5,7-dien-3-ol
CID 15579187
(E,5S)-5-(diethylamino)hex-3-en-2-one
CID 177230850
(E)-5-methoxy-6,6-dimethyloct-3-en-2-one
CID 87292209

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-5-methyloct-3-en-2-one?
The IUPAC name of (E)-6-hydroxy-5-methyloct-3-en-2-one (CID 21022275) is (E)-6-hydroxy-5-methyloct-3-en-2-one.
What is the SMILES notation for (E)-6-hydroxy-5-methyloct-3-en-2-one?
The canonical SMILES for (E)-6-hydroxy-5-methyloct-3-en-2-one is CCC(O)C(C)/C=C/C(C)=O.
What is the InChIKey of (E)-6-hydroxy-5-methyloct-3-en-2-one?
The InChIKey is UIMCKVSZCHPOAN-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-9(11)7(2)5-6-8(3)10/h5-7,9,11H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-6-hydroxy-5-methyloct-3-en-2-one?
(E)-6-hydroxy-5-methyloct-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-5-methyloct-3-en-2-one is sourced from PubChem (CID 21022275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).