3-butoxycarbonylhept-2-enoic acid

C12H20O4 — CID 75585036

IUPAC3-butoxycarbonylhept-2-enoic acid
SMILESCCCCOC(=O)C(=CC(=O)O)CCCC
InChIInChI=1S/C12H20O4/c1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyMPHUXQNGFKVULH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.53
Rot. Bonds8

About 3-butoxycarbonylhept-2-enoic acid

3-butoxycarbonylhept-2-enoic acid (PubChem CID 75585036) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-butoxycarbonylhept-2-enoic acid.

Molecular Properties

Compound Name3-butoxycarbonylhept-2-enoic acid
PubChem CID75585036
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-butoxycarbonylhept-2-enoic acid
SMILESCCCCOC(=O)C(=CC(=O)O)CCCC
InChIInChI=1S/C12H20O4/c1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyMPHUXQNGFKVULH-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonylhept-2-enoic acid?
The IUPAC name of 3-butoxycarbonylhept-2-enoic acid (CID 75585036) is 3-butoxycarbonylhept-2-enoic acid.
What is the SMILES notation for 3-butoxycarbonylhept-2-enoic acid?
The canonical SMILES for 3-butoxycarbonylhept-2-enoic acid is CCCCOC(=O)C(=CC(=O)O)CCCC.
What is the InChIKey of 3-butoxycarbonylhept-2-enoic acid?
The InChIKey is MPHUXQNGFKVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-butoxycarbonylhept-2-enoic acid?
3-butoxycarbonylhept-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylhept-2-enoic acid is sourced from PubChem (CID 75585036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).