butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid

C16H24O7 — CID 88675628

IUPACbutyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid
SMILESC=C(C)C(=O)OCCCC.CCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C8H10O5.C8H14O2/c1-2-13-8(12)6(5-9)3-4-7(10)11;1-4-5-6-10-8(9)7(2)3/h3-5,9H,2H2,1H3,(H,10,11);2,4-6H2,1,3H3
InChIKeyKPLOIZCLRXHAAC-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.54
Rot. Bonds8

About butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid

butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid (PubChem CID 88675628) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid
PubChem CID88675628
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namebutyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid
SMILESC=C(C)C(=O)OCCCC.CCOC(=O)C(C=CC(=O)O)=CO
InChIInChI=1S/C8H10O5.C8H14O2/c1-2-13-8(12)6(5-9)3-4-7(10)11;1-4-5-6-10-8(9)7(2)3/h3-5,9H,2H2,1H3,(H,10,11);2,4-6H2,1,3H3
InChIKeyKPLOIZCLRXHAAC-UHFFFAOYSA-N
XLogP2.54
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
2-butoxyethyl 2-methylprop-2-enoate;3-methoxyprop-2-enoic acid
CID 174875688
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid (CID 88675628) is butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid is C=C(C)C(=O)OCCCC.CCOC(=O)C(C=CC(=O)O)=CO.
What is the InChIKey of butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid?
The InChIKey is KPLOIZCLRXHAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5.C8H14O2/c1-2-13-8(12)6(5-9)3-4-7(10)11;1-4-5-6-10-8(9)7(2)3/h3-5,9H,2H2,1H3,(H,10,11);2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid?
butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid has a molecular weight of 328.36 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;4-ethoxycarbonyl-5-hydroxypenta-2,4-dienoic acid is sourced from PubChem (CID 88675628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).