(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal

C23H34O2S — CID 87856951

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(C=O)S(C)=O
InChIInChI=1S/C23H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24)26(2)25/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNBVVKDIVDMMDIH-JDPCYWKWSA-N
MW374.59 g/mol
LogP6.02
Rot. Bonds15

About (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal

(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal (PubChem CID 87856951) has the molecular formula C23H34O2S and a molecular weight of 374.59 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal
PubChem CID87856951
Molecular FormulaC23H34O2S
Molecular Weight374.59 g/mol
Exact Mass374.23
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(C=O)S(C)=O
InChIInChI=1S/C23H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24)26(2)25/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNBVVKDIVDMMDIH-JDPCYWKWSA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal with MolForge

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Related Compounds

ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
CID 76587937
pentadeca-3,6,9,12-tetraene
CID 123748490
henicosa-3,6,9,12,15,18-hexaenal
CID 123986237
(3Z,6Z)-nona-3,6-dienal
CID 5352808
2-ethylundeca-5,8-dienal
CID 140806984
(4E,8E)-2-aminoundeca-4,8-dienal
CID 88787367
(Z)-hex-3-enal
CID 162039404
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenal
CID 10987375
(2E)-octa-2,5-dienal
CID 152586701
(3Z,6Z,9Z)-1,1-diethoxydodeca-3,6,9-triene
CID 10879603
docosa-4,8,12,15,19-pentaenal
CID 54481142

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal (CID 87856951) is (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(C=O)S(C)=O.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal?
The InChIKey is NBVVKDIVDMMDIH-JDPCYWKWSA-N. The full InChI is InChI=1S/C23H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-24)26(2)25/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal?
(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal has a molecular weight of 374.59 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenal is sourced from PubChem (CID 87856951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).