pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C14H22O4 — CID 23626208

IUPACpentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCCCC
InChIInChI=1S/C14H22O4/c1-3-5-6-9-18-14(17)10-13(7-8-15)12(4-2)11-16/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b12-4-/t13-/m0/s1
InChIKeyZOSOTCLGIURRGS-VEIWZVCTSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds10

About pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 23626208) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Namepentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID23626208
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namepentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCCCC
InChIInChI=1S/C14H22O4/c1-3-5-6-9-18-14(17)10-13(7-8-15)12(4-2)11-16/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b12-4-/t13-/m0/s1
InChIKeyZOSOTCLGIURRGS-VEIWZVCTSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 23626208) is pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCCCC.
What is the InChIKey of pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is ZOSOTCLGIURRGS-VEIWZVCTSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-6-9-18-14(17)10-13(7-8-15)12(4-2)11-16/h4,8,11,13H,3,5-7,9-10H2,1-2H3/b12-4-/t13-/m0/s1.
What are the key properties of pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 23626208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).