(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one

C10H18O2 — CID 124705258

IUPAC(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one
SMILESCC/C=C/C(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8(11)9(12)10(2,3)4/h6-7,9,12H,5H2,1-4H3/b7-6+/t9-/m0/s1
InChIKeyZDELJYDUDBYQEP-UCUJLANTSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds3

About (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one

(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one (PubChem CID 124705258) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one.

Molecular Properties

Compound Name(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one
PubChem CID124705258
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one
SMILESCC/C=C/C(=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8(11)9(12)10(2,3)4/h6-7,9,12H,5H2,1-4H3/b7-6+/t9-/m0/s1
InChIKeyZDELJYDUDBYQEP-UCUJLANTSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-methyloct-5-en-4-one
CID 14440741
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137
(E)-pent-2-enoic acid
CID 638122
(Z)-2-oxohex-3-enoate
CID 25244119
(Z,3S)-2,2-dimethyloct-5-en-3-ol
CID 158993926
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120
acetic acid;(Z)-hex-3-ene
CID 87142970
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
pent-2-enoic acid;hydrochloride
CID 156883966
2,2-dimethylpropyl pent-2-enoate
CID 141038283
(Z)-hex-3-ene;propanoic acid
CID 174827236
carbamic acid;(Z)-hex-3-ene
CID 158256779

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one?
The IUPAC name of (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one (CID 124705258) is (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one.
What is the SMILES notation for (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one?
The canonical SMILES for (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one is CC/C=C/C(=O)[C@H](O)C(C)(C)C.
What is the InChIKey of (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one?
The InChIKey is ZDELJYDUDBYQEP-UCUJLANTSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-8(11)9(12)10(2,3)4/h6-7,9,12H,5H2,1-4H3/b7-6+/t9-/m0/s1.
What are the key properties of (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one?
(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one is sourced from PubChem (CID 124705258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).