(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene

C40H64S2 — CID 159174808

IUPAC(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC.CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC
InChIInChI=1S/2C20H32S/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h5-6,8-9,11-12,14-15,18-19H,3-4,7,10,13,16-17,20H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-20H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+;6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyKMDHJZKQKZGQDU-OPECHQHSSA-N
MW609.09 g/mol
LogP13.76
Rot. Bonds26

About (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene

(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene (PubChem CID 159174808) has the molecular formula C40H64S2 and a molecular weight of 609.09 g/mol. Its IUPAC name is (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene.

Molecular Properties

Compound Name(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene
PubChem CID159174808
Molecular FormulaC40H64S2
Molecular Weight609.09 g/mol
Exact Mass608.44
IUPAC Name(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC.CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC
InChIInChI=1S/2C20H32S/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h5-6,8-9,11-12,14-15,18-19H,3-4,7,10,13,16-17,20H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-20H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+;6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyKMDHJZKQKZGQDU-OPECHQHSSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.09
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
CID 88529215
2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
CID 44559940
pentadeca-3,6,9,12-tetraene
CID 123748490
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
CID 10194075
docosa-4,8,12,15,19-pentaenal
CID 54481142
(E)-1-methylsulfanylpent-2-ene
CID 19883187
(3Z,6Z)-1-bromonona-3,6-diene
CID 14077874
(5Z,9E)-dodeca-1,5,9-triene
CID 173147853
deca-4,7-dien-1-imine
CID 123827907
heptadeca-3,6,12-triene
CID 54220025

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene?
The IUPAC name of (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene (CID 159174808) is (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene.
What is the SMILES notation for (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene?
The canonical SMILES for (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC.CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC.
What is the InChIKey of (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene?
The InChIKey is KMDHJZKQKZGQDU-OPECHQHSSA-N. The full InChI is InChI=1S/2C20H32S/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h5-6,8-9,11-12,14-15,18-19H,3-4,7,10,13,16-17,20H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-20H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+;6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene?
(2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene has a molecular weight of 609.09 g/mol, XLogP of 13.76, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-2,6,9,12,15-pentaene;(3Z,6Z,9Z,12Z,15Z)-1-ethylsulfanyloctadeca-3,6,9,12,15-pentaene is sourced from PubChem (CID 159174808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).