4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

C15H22O7 — CID 88625821

IUPAC4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCCCO
InChIInChI=1S/C10H14O5.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-5-3-4-11;1-4(2)5(6)7-3/h6,11H,2-5H2,1H3,(H,12,13);1H2,2-3H3
InChIKeyYRXOBXWXVNSSJM-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.23
Rot. Bonds7

About 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (PubChem CID 88625821) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
PubChem CID88625821
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCCCO
InChIInChI=1S/C10H14O5.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-5-3-4-11;1-4(2)5(6)7-3/h6,11H,2-5H2,1H3,(H,12,13);1H2,2-3H3
InChIKeyYRXOBXWXVNSSJM-UHFFFAOYSA-N
XLogP1.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 87773921
4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88516553
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174326174
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
dimethyl 2-methylidenepentanedioate;3-hydroxypropyl 2-methylprop-2-enoate
CID 156579745
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (CID 88625821) is 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCCCO.
What is the InChIKey of 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is YRXOBXWXVNSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-5-3-4-11;1-4(2)5(6)7-3/h6,11H,2-5H2,1H3,(H,12,13);1H2,2-3H3.
What are the key properties of 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88625821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).