(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid

C10H14O6 — CID 88772588

IUPAC(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
SMILESCCOC(=O)/C(=C\C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C10H14O6/c1-3-16-10(15)7(5-8(11)12)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5-
InChIKeyFMPMFDUCFHFTOU-ALCCZGGFSA-N
MW230.22 g/mol
LogP0.67
Rot. Bonds6

About (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid

(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid (PubChem CID 88772588) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
PubChem CID88772588
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
SMILESCCOC(=O)/C(=C\C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C10H14O6/c1-3-16-10(15)7(5-8(11)12)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5-
InChIKeyFMPMFDUCFHFTOU-ALCCZGGFSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-acetyl-5-methylhex-2-enedioic acid
CID 88891503
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl 2-ethylidene-3-methylheptanoate
CID 86741679
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
4-carbamoyl-2-methylhex-4-enoic acid
CID 58121306
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid (CID 88772588) is (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid is CCOC(=O)/C(=C\C(=O)O)CC(C)C(=O)O.
What is the InChIKey of (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid?
The InChIKey is FMPMFDUCFHFTOU-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-16-10(15)7(5-8(11)12)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5-.
What are the key properties of (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid?
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid is sourced from PubChem (CID 88772588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).