ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene

C19H32O3 — CID 143876602

IUPACethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
SMILESC/C=C/CC(CC=O)C(=O)O.CC.CC.Cc1ccccc1
InChIInChI=1S/C8H12O3.C7H8.2C2H6/c1-2-3-4-7(5-6-9)8(10)11;1-7-5-3-2-4-6-7;2*1-2/h2-3,6-7H,4-5H2,1H3,(H,10,11);2-6H,1H3;2*1-2H3/b3-2+;;;
InChIKeyLTCGTTWSNZVHJQ-HZBIHQSRSA-N
MW308.46 g/mol
LogP5.29
Rot. Bonds5

About ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene

ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene (PubChem CID 143876602) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene.

Molecular Properties

Compound Nameethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
PubChem CID143876602
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
SMILESC/C=C/CC(CC=O)C(=O)O.CC.CC.Cc1ccccc1
InChIInChI=1S/C8H12O3.C7H8.2C2H6/c1-2-3-4-7(5-6-9)8(10)11;1-7-5-3-2-4-6-7;2*1-2/h2-3,6-7H,4-5H2,1H3,(H,10,11);2-6H,1H3;2*1-2H3/b3-2+;;;
InChIKeyLTCGTTWSNZVHJQ-HZBIHQSRSA-N
XLogP5.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene?
The IUPAC name of ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene (CID 143876602) is ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene.
What is the SMILES notation for ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene?
The canonical SMILES for ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene is C/C=C/CC(CC=O)C(=O)O.CC.CC.Cc1ccccc1.
What is the InChIKey of ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene?
The InChIKey is LTCGTTWSNZVHJQ-HZBIHQSRSA-N. The full InChI is InChI=1S/C8H12O3.C7H8.2C2H6/c1-2-3-4-7(5-6-9)8(10)11;1-7-5-3-2-4-6-7;2*1-2/h2-3,6-7H,4-5H2,1H3,(H,10,11);2-6H,1H3;2*1-2H3/b3-2+;;;.
What are the key properties of ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene?
ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene has a molecular weight of 308.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene is sourced from PubChem (CID 143876602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).