2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate

C18H24O6 — CID 175572445

IUPAC2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate
SMILESC=CC(CC1CO1)=C(C)C(=O)O.C=CC(OC(=O)C(=C)C)C1CO1
InChIInChI=1S/2C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3;1-3-7(4-8-5-12-8)6(2)9(10)11/h4,7-8H,1-2,5H2,3H3;3,8H,1,4-5H2,2H3,(H,10,11)
InChIKeyZLMCFCRNCKBKSJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.42
Rot. Bonds8

About 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate

2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate (PubChem CID 175572445) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate
PubChem CID175572445
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate
SMILESC=CC(CC1CO1)=C(C)C(=O)O.C=CC(OC(=O)C(=C)C)C1CO1
InChIInChI=1S/2C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3;1-3-7(4-8-5-12-8)6(2)9(10)11/h4,7-8H,1-2,5H2,3H3;3,8H,1,4-5H2,2H3,(H,10,11)
InChIKeyZLMCFCRNCKBKSJ-UHFFFAOYSA-N
XLogP2.42
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium
CID 87997397
2-methylprop-2-enoic acid;1-(oxiran-2-yl)ethyl prop-2-enoate
CID 174631406
methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
oxiran-2-ylmethanol;2-prop-2-enoyloxypropyl 2-methylprop-2-enoate
CID 174491978
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630
6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid
CID 87060204
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate?
The IUPAC name of 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate (CID 175572445) is 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate is C=CC(CC1CO1)=C(C)C(=O)O.C=CC(OC(=O)C(=C)C)C1CO1.
What is the InChIKey of 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate?
The InChIKey is ZLMCFCRNCKBKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O3/c1-4-7(8-5-11-8)12-9(10)6(2)3;1-3-7(4-8-5-12-8)6(2)9(10)11/h4,7-8H,1-2,5H2,3H3;3,8H,1,4-5H2,2H3,(H,10,11).
What are the key properties of 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate?
2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 336.38 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 175572445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).