(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid

C14H22O6 — CID 174870644

IUPAC(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
SMILESCCCCOC(=O)/C=C(/CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C14H22O6/c1-3-5-7-19-13(17)10-11(9-12(15)16)14(18)20-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16)/b11-10-
InChIKeyZMZBXQZKXHEPGQ-KHPPLWFESA-N
MW286.32 g/mol
LogP2.07
Rot. Bonds10

About (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid

(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid (PubChem CID 174870644) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
PubChem CID174870644
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
SMILESCCCCOC(=O)/C=C(/CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C14H22O6/c1-3-5-7-19-13(17)10-11(9-12(15)16)14(18)20-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16)/b11-10-
InChIKeyZMZBXQZKXHEPGQ-KHPPLWFESA-N
XLogP2.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.07
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'}

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Related Compounds

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CID 54112020
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CID 87865654
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CID 173374288
butyl 3-hydroxybut-2-enoate
CID 86173564
1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
CID 59075434
dibutyl (E)-2-iodobut-2-enedioate
CID 87924645
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
CID 174802121
3-butoxy-3-oxopropanoic acid
CID 21201188
acetic acid;dibutyl oxalate
CID 175057200
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378

Frequently Asked Questions

What is the IUPAC name of (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid?
The IUPAC name of (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid (CID 174870644) is (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid.
What is the SMILES notation for (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid?
The canonical SMILES for (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid is CCCCOC(=O)/C=C(/CC(=O)O)C(=O)OCCCC.
What is the InChIKey of (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid?
The InChIKey is ZMZBXQZKXHEPGQ-KHPPLWFESA-N. The full InChI is InChI=1S/C14H22O6/c1-3-5-7-19-13(17)10-11(9-12(15)16)14(18)20-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16)/b11-10-.
What are the key properties of (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid?
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid has a molecular weight of 286.32 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 174870644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).