(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one

C13H18O3 — CID 142971047

IUPAC(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one
SMILESC=C1OC(C)(C)CC(=O)/C1=C/C/C(O)=C\C
InChIInChI=1S/C13H18O3/c1-5-10(14)6-7-11-9(2)16-13(3,4)8-12(11)15/h5,7,14H,2,6,8H2,1,3-4H3/b10-5+,11-7+
InChIKeyALEIRIBHYVWSAB-JRNXONEVSA-N
MW222.28 g/mol
LogP3.05
Rot. Bonds2

About (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one

(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one (PubChem CID 142971047) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one
PubChem CID142971047
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one
SMILESC=C1OC(C)(C)CC(=O)/C1=C/C/C(O)=C\C
InChIInChI=1S/C13H18O3/c1-5-10(14)6-7-11-9(2)16-13(3,4)8-12(11)15/h5,7,14H,2,6,8H2,1,3-4H3/b10-5+,11-7+
InChIKeyALEIRIBHYVWSAB-JRNXONEVSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.05
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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Related Compounds

ethane;(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
CID 145474097
2-methyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
CID 46901145
2,7-dimethyl-2-(4-methylpent-3-enyl)-6,7-dihydro-3H-chromen-5-one
CID 101522288
2,7,7-Trimethyl-2-(4-methylpent-3-enyl)-3,6-dihydrochromen-5-one
CID 101522289
2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
CID 101522290
(2R)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
CID 102083959
(2S)-2-butyl-2-methyl-6,7-dihydro-3H-chromen-5-one
CID 102083960
(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
CID 145474098

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one?
The IUPAC name of (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one (CID 142971047) is (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one.
What is the SMILES notation for (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one?
The canonical SMILES for (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one is C=C1OC(C)(C)CC(=O)/C1=C/C/C(O)=C\C.
What is the InChIKey of (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one?
The InChIKey is ALEIRIBHYVWSAB-JRNXONEVSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-10(14)6-7-11-9(2)16-13(3,4)8-12(11)15/h5,7,14H,2,6,8H2,1,3-4H3/b10-5+,11-7+.
What are the key properties of (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one?
(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one has a molecular weight of 222.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one is sourced from PubChem (CID 142971047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).