3-methoxycarbonyl-4-methylpent-3-enoic acid

C8H12O4 — CID 10977723

IUPAC3-methoxycarbonyl-4-methylpent-3-enoic acid
SMILESCOC(=O)C(CC(=O)O)=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)
InChIKeyNTEUHFNDKXZOPV-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds3

About 3-methoxycarbonyl-4-methylpent-3-enoic acid

3-methoxycarbonyl-4-methylpent-3-enoic acid (PubChem CID 10977723) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-methylpent-3-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-methylpent-3-enoic acid
PubChem CID10977723
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-methoxycarbonyl-4-methylpent-3-enoic acid
SMILESCOC(=O)C(CC(=O)O)=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)
InChIKeyNTEUHFNDKXZOPV-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-methylpent-3-enoic acid?
The IUPAC name of 3-methoxycarbonyl-4-methylpent-3-enoic acid (CID 10977723) is 3-methoxycarbonyl-4-methylpent-3-enoic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-methylpent-3-enoic acid?
The canonical SMILES for 3-methoxycarbonyl-4-methylpent-3-enoic acid is COC(=O)C(CC(=O)O)=C(C)C.
What is the InChIKey of 3-methoxycarbonyl-4-methylpent-3-enoic acid?
The InChIKey is NTEUHFNDKXZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10).
What are the key properties of 3-methoxycarbonyl-4-methylpent-3-enoic acid?
3-methoxycarbonyl-4-methylpent-3-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-methylpent-3-enoic acid is sourced from PubChem (CID 10977723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).