buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid

C14H20O4 — CID 88761421

IUPACbuta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCCCC.C=CC=C
InChIInChI=1S/C10H14O4.C4H6/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-4-2/h5-6H,2-4,7H2,1H3,(H,11,12);3-4H,1-2H2
InChIKeyJMXAPENXXBLMOX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.89
Rot. Bonds7

About buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid

buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid (PubChem CID 88761421) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
PubChem CID88761421
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebuta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCCCC.C=CC=C
InChIInChI=1S/C10H14O4.C4H6/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-4-2/h5-6H,2-4,7H2,1H3,(H,11,12);3-4H,1-2H2
InChIKeyJMXAPENXXBLMOX-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
CID 87783629
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539
butyl 2-hydroxyprop-2-enoate
CID 18317140
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CID 175057200
butyl (3Z,5Z)-6-methyl-2-methylideneocta-3,5-dienoate
CID 138511944
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
CID 87522811
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
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CID 159700661

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid (CID 88761421) is buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OCCCC.C=CC=C.
What is the InChIKey of buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid?
The InChIKey is JMXAPENXXBLMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C4H6/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-4-2/h5-6H,2-4,7H2,1H3,(H,11,12);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid?
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 88761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).