(Z)-but-2-enedioic acid;4-ethylideneheptane

C13H22O4 — CID 162337305

IUPAC(Z)-but-2-enedioic acid;4-ethylideneheptane
SMILESCC=C(CCC)CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H18.C4H4O4/c1-4-7-9(6-3)8-5-2;5-3(6)1-2-4(7)8/h6H,4-5,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGRNCTFBYFWWTPZ-BTJKTKAUSA-N
MW242.31 g/mol
LogP3.24
Rot. Bonds6

About (Z)-but-2-enedioic acid;4-ethylideneheptane

(Z)-but-2-enedioic acid;4-ethylideneheptane (PubChem CID 162337305) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-ethylideneheptane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-ethylideneheptane
PubChem CID162337305
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(Z)-but-2-enedioic acid;4-ethylideneheptane
SMILESCC=C(CCC)CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H18.C4H4O4/c1-4-7-9(6-3)8-5-2;5-3(6)1-2-4(7)8/h6H,4-5,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGRNCTFBYFWWTPZ-BTJKTKAUSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;4-ethylideneheptane 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

but-2-enoic acid;pentan-2-one
CID 175320789
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(E)-4-methylideneoctadec-2-enoic acid
CID 87396066
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(2E,4E)-4-ethylhexa-2,4-dienoic acid
CID 10942523

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-ethylideneheptane?
The IUPAC name of (Z)-but-2-enedioic acid;4-ethylideneheptane (CID 162337305) is (Z)-but-2-enedioic acid;4-ethylideneheptane.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-ethylideneheptane?
The canonical SMILES for (Z)-but-2-enedioic acid;4-ethylideneheptane is CC=C(CCC)CCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-ethylideneheptane?
The InChIKey is GRNCTFBYFWWTPZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H18.C4H4O4/c1-4-7-9(6-3)8-5-2;5-3(6)1-2-4(7)8/h6H,4-5,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-ethylideneheptane?
(Z)-but-2-enedioic acid;4-ethylideneheptane has a molecular weight of 242.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-ethylideneheptane is sourced from PubChem (CID 162337305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).