methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate

C14H22O4 — CID 102057423

IUPACmethyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate
SMILESC=C(C)C(C=C(C)C)C(O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C14H22O4/c1-9(2)7-12(10(3)4)14(17,8-11(5)15)13(16)18-6/h7,12,17H,3,8H2,1-2,4-6H3
InChIKeyOMILGJGNJHNBJV-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate

methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate (PubChem CID 102057423) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate
PubChem CID102057423
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate
SMILESC=C(C)C(C=C(C)C)C(O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C14H22O4/c1-9(2)7-12(10(3)4)14(17,8-11(5)15)13(16)18-6/h7,12,17H,3,8H2,1-2,4-6H3
InChIKeyOMILGJGNJHNBJV-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
CID 163078448
Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate
CID 20744960
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
CID 155929435
Leptosphaerone D
CID 170988424
methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
CID 102057421
methyl (4Z)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
CID 177622348
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 86761223
3-Ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 87285121
(E)-2-hydroxy-2-(1-methoxy-1-oxobutan-2-yl)-3-methylhept-5-enoic acid
CID 87716684
(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 88965032

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate?
The IUPAC name of methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate (CID 102057423) is methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate.
What is the SMILES notation for methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate?
The canonical SMILES for methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate is C=C(C)C(C=C(C)C)C(O)(CC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate?
The InChIKey is OMILGJGNJHNBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)7-12(10(3)4)14(17,8-11(5)15)13(16)18-6/h7,12,17H,3,8H2,1-2,4-6H3.
What are the key properties of methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate?
methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate is sourced from PubChem (CID 102057423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).