(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene

C21H36S — CID 88929781

IUPAC(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)(CC)CC
InChIInChI=1S/C21H36S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(4,6-2)7-3/h8-9,11-12,14-15,17-18H,5-7,10,13,16,19-20H2,1-4H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyBQNHHUREACJZGL-GKFVBPDJSA-N
MW320.59 g/mol
LogP7.49
Rot. Bonds13

About (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene

(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene (PubChem CID 88929781) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene
PubChem CID88929781
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)(CC)CC
InChIInChI=1S/C21H36S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(4,6-2)7-3/h8-9,11-12,14-15,17-18H,5-7,10,13,16,19-20H2,1-4H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyBQNHHUREACJZGL-GKFVBPDJSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene?
The IUPAC name of (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene (CID 88929781) is (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene.
What is the SMILES notation for (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene?
The canonical SMILES for (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene is CC/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)(CC)CC.
What is the InChIKey of (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene?
The InChIKey is BQNHHUREACJZGL-GKFVBPDJSA-N. The full InChI is InChI=1S/C21H36S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(4,6-2)7-3/h8-9,11-12,14-15,17-18H,5-7,10,13,16,19-20H2,1-4H3/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene?
(3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene has a molecular weight of 320.59 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z)-1-(3-methylpentan-3-ylsulfanyl)pentadeca-3,6,9,12-tetraene is sourced from PubChem (CID 88929781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).