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

C14H22O4 — CID 123162866

IUPACpentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESCC=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/t13-/m0/s1
InChIKeyZOSOTCLGIURRGS-ZDUSSCGKSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds10

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

pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 123162866) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Namepentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID123162866
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namepentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESCC=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/t13-/m0/s1
InChIKeyZOSOTCLGIURRGS-ZDUSSCGKSA-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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Related Compounds

4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
8-oxo-3,7-Dimethyl-6E-octenyl acetate
CID 11264314
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
Jasminanhydride
CID 16750859
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 163195358
4-Formyl-3-(2-oxoethyl)-4-hexenoic acid
CID 72326566
8-Acetoxy-2,6-dimethyl-2-octenal
CID 72775373
Nuzhenal A
CID 56931976
[(E)-6-methyl-7-oxohept-5-enyl] acetate
CID 11217639

Frequently Asked Questions

What is the IUPAC name of pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 123162866) is pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is CC=C(C=O)[C@@H](CC=O)CC(=O)OCCCCC.
What is the InChIKey of pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is ZOSOTCLGIURRGS-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
pentyl (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 (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 123162866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).