4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one

C11H18O3 — CID 174640425

IUPAC4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CCO)C1(CC)CO1
InChIInChI=1S/C11H18O3/c1-4-9(13)10(3,6-7-12)11(5-2)8-14-11/h4,12H,1,5-8H2,2-3H3
InChIKeyNZXYVYSLCVSRLQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.31
Rot. Bonds6

About 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one

4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one (PubChem CID 174640425) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one
PubChem CID174640425
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CCO)C1(CC)CO1
InChIInChI=1S/C11H18O3/c1-4-9(13)10(3,6-7-12)11(5-2)8-14-11/h4,12H,1,5-8H2,2-3H3
InChIKeyNZXYVYSLCVSRLQ-UHFFFAOYSA-N
XLogP1.31
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
CID 174983406
(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
4,4-difluoropent-1-en-3-one
CID 89392918
4-(ethylamino)-4-methylpent-1-en-3-one
CID 116566077
2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
CID 91574857
4-isocyano-4-methylhept-1-en-3-one
CID 141069624
4-(diethylamino)-4-ethylhex-1-en-3-one
CID 79061518
1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate
CID 141274288
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
4-amino-4-methylpentadec-1-en-3-one
CID 168863815
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one
CID 175057752

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one?
The IUPAC name of 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one (CID 174640425) is 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one.
What is the SMILES notation for 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one?
The canonical SMILES for 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)(CCO)C1(CC)CO1.
What is the InChIKey of 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one?
The InChIKey is NZXYVYSLCVSRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(13)10(3,6-7-12)11(5-2)8-14-11/h4,12H,1,5-8H2,2-3H3.
What are the key properties of 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one?
4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 174640425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).