(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid

C12H20O4 — CID 6438290

IUPAC(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
InChIKeyFDNBQVCBHKEDOJ-FPLPWBNLSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds8

About (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid

(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid (PubChem CID 6438290) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid
PubChem CID6438290
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
InChIKeyFDNBQVCBHKEDOJ-FPLPWBNLSA-N
XLogP2.39
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 ≤ 52.39
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 (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid (CID 6438290) is (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid is CC(C)CCCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid?
The InChIKey is FDNBQVCBHKEDOJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-.
What are the key properties of (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid?
(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(6-methylheptoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6438290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).