3-butoxycarbonyloct-3-enoic acid

C13H22O4 — CID 54112020

IUPAC3-butoxycarbonyloct-3-enoic acid
SMILESCCCCC=C(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C13H22O4/c1-3-5-7-8-11(10-12(14)15)13(16)17-9-6-4-2/h8H,3-7,9-10H2,1-2H3,(H,14,15)
InChIKeyNHTUTGFODMYJIH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds9

About 3-butoxycarbonyloct-3-enoic acid

3-butoxycarbonyloct-3-enoic acid (PubChem CID 54112020) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-butoxycarbonyloct-3-enoic acid.

Molecular Properties

Compound Name3-butoxycarbonyloct-3-enoic acid
PubChem CID54112020
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-butoxycarbonyloct-3-enoic acid
SMILESCCCCC=C(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C13H22O4/c1-3-5-7-8-11(10-12(14)15)13(16)17-9-6-4-2/h8H,3-7,9-10H2,1-2H3,(H,14,15)
InChIKeyNHTUTGFODMYJIH-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.92
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'}

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Related Compounds

(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
dodecyl 2-pentylidenedecanoate
CID 173439479
propyl 2-hydroxyhept-2-enoate
CID 87467247
octyl 2-butylpentadec-2-enoate
CID 57047688
3-[2-(carboxymethyl)hex-2-enoyloxycarbonyloxycarbonyl]hept-3-enoic acid
CID 173039953
3-butoxy-3-oxopropanoic acid
CID 21201188
acetic acid;dibutyl oxalate
CID 175057200
2-octadecylidenebutanedioic acid
CID 141239026
propyl 2-ethyldodec-2-enoate
CID 175495341
propyl (E)-2-methylhept-2-enoate
CID 13122849
octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
CID 88771255
4-[(E)-hept-2-en-2-yl]oxybutanoic acid
CID 142940383

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyloct-3-enoic acid?
The IUPAC name of 3-butoxycarbonyloct-3-enoic acid (CID 54112020) is 3-butoxycarbonyloct-3-enoic acid.
What is the SMILES notation for 3-butoxycarbonyloct-3-enoic acid?
The canonical SMILES for 3-butoxycarbonyloct-3-enoic acid is CCCCC=C(CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 3-butoxycarbonyloct-3-enoic acid?
The InChIKey is NHTUTGFODMYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-7-8-11(10-12(14)15)13(16)17-9-6-4-2/h8H,3-7,9-10H2,1-2H3,(H,14,15).
What are the key properties of 3-butoxycarbonyloct-3-enoic acid?
3-butoxycarbonyloct-3-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyloct-3-enoic acid is sourced from PubChem (CID 54112020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).