4-methoxycarbonyl-5-methylhex-4-enoic acid

C9H14O4 — CID 10932148

IUPAC4-methoxycarbonyl-5-methylhex-4-enoic acid
SMILESCOC(=O)C(CCC(=O)O)=C(C)C
InChIInChI=1S/C9H14O4/c1-6(2)7(9(12)13-3)4-5-8(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyAJDHMUGYYXWKAC-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds4

About 4-methoxycarbonyl-5-methylhex-4-enoic acid

4-methoxycarbonyl-5-methylhex-4-enoic acid (PubChem CID 10932148) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-methoxycarbonyl-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-5-methylhex-4-enoic acid
PubChem CID10932148
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-methoxycarbonyl-5-methylhex-4-enoic acid
SMILESCOC(=O)C(CCC(=O)O)=C(C)C
InChIInChI=1S/C9H14O4/c1-6(2)7(9(12)13-3)4-5-8(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKeyAJDHMUGYYXWKAC-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
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 4-methoxycarbonyl-5-methylhex-4-enoic acid?
The IUPAC name of 4-methoxycarbonyl-5-methylhex-4-enoic acid (CID 10932148) is 4-methoxycarbonyl-5-methylhex-4-enoic acid.
What is the SMILES notation for 4-methoxycarbonyl-5-methylhex-4-enoic acid?
The canonical SMILES for 4-methoxycarbonyl-5-methylhex-4-enoic acid is COC(=O)C(CCC(=O)O)=C(C)C.
What is the InChIKey of 4-methoxycarbonyl-5-methylhex-4-enoic acid?
The InChIKey is AJDHMUGYYXWKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)7(9(12)13-3)4-5-8(10)11/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-methoxycarbonyl-5-methylhex-4-enoic acid?
4-methoxycarbonyl-5-methylhex-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-5-methylhex-4-enoic acid is sourced from PubChem (CID 10932148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).