(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid

C9H14O4 — CID 155543307

IUPAC(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid
SMILESCCC(C)/C(=C/C(=O)O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-6(2)7(5-8(10)11)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-5-
InChIKeyKDTBTHVAJMXNRP-ALCCZGGFSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds4

About (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid

(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid (PubChem CID 155543307) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid
PubChem CID155543307
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid
SMILESCCC(C)/C(=C/C(=O)O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-6(2)7(5-8(10)11)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-5-
InChIKeyKDTBTHVAJMXNRP-ALCCZGGFSA-N
XLogP1.22
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 ≤ 51.22
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 (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid?
The IUPAC name of (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid (CID 155543307) is (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid?
The canonical SMILES for (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid is CCC(C)/C(=C/C(=O)O)C(=O)OC.
What is the InChIKey of (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid?
The InChIKey is KDTBTHVAJMXNRP-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6(2)7(5-8(10)11)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)/b7-5-.
What are the key properties of (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid?
(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid is sourced from PubChem (CID 155543307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).