4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate

C19H30O6 — CID 87522811

IUPAC4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
SMILESC=C(C=C(CC)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C12H18O4.C7H12O2/c1-4-6-7-16-12(15)9(3)8-10(5-2)11(13)14;1-3-5-6-9-7(8)4-2/h8H,3-7H2,1-2H3,(H,13,14);4H,2-3,5-6H2,1H3
InChIKeyYSVGHMAOJWBQQW-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.82
Rot. Bonds11

About 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate

4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate (PubChem CID 87522811) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate.

Molecular Properties

Compound Name4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
PubChem CID87522811
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
SMILESC=C(C=C(CC)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC
InChIInChI=1S/C12H18O4.C7H12O2/c1-4-6-7-16-12(15)9(3)8-10(5-2)11(13)14;1-3-5-6-9-7(8)4-2/h8H,3-7H2,1-2H3,(H,13,14);4H,2-3,5-6H2,1H3
InChIKeyYSVGHMAOJWBQQW-UHFFFAOYSA-N
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-hydroxyprop-2-enoic acid
CID 87530840
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
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CID 158538861
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate?
The IUPAC name of 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate (CID 87522811) is 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate.
What is the SMILES notation for 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate?
The canonical SMILES for 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate is C=C(C=C(CC)C(=O)O)C(=O)OCCCC.C=CC(=O)OCCCC.
What is the InChIKey of 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate?
The InChIKey is YSVGHMAOJWBQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C7H12O2/c1-4-6-7-16-12(15)9(3)8-10(5-2)11(13)14;1-3-5-6-9-7(8)4-2/h8H,3-7H2,1-2H3,(H,13,14);4H,2-3,5-6H2,1H3.
What are the key properties of 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate?
4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate has a molecular weight of 354.44 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate is sourced from PubChem (CID 87522811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).