(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol

C17H30OS — CID 177401290

IUPAC(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol
SMILESC=C(/C=C\CCCCC)C(O)/C=C/SCCCCC
InChIInChI=1S/C17H30OS/c1-4-6-8-9-10-12-16(3)17(18)13-15-19-14-11-7-5-2/h10,12-13,15,17-18H,3-9,11,14H2,1-2H3/b12-10-,15-13+
InChIKeyPFCSXOJJOQSOSZ-WTTHNMJSSA-N
MW282.49 g/mol
LogP5.48
Rot. Bonds12

About (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol

(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol (PubChem CID 177401290) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol
PubChem CID177401290
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol
SMILESC=C(/C=C\CCCCC)C(O)/C=C/SCCCCC
InChIInChI=1S/C17H30OS/c1-4-6-8-9-10-12-16(3)17(18)13-15-19-14-11-7-5-2/h10,12-13,15,17-18H,3-9,11,14H2,1-2H3/b12-10-,15-13+
InChIKeyPFCSXOJJOQSOSZ-WTTHNMJSSA-N
XLogP5.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol?
The IUPAC name of (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol (CID 177401290) is (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol.
What is the SMILES notation for (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol?
The canonical SMILES for (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol is C=C(/C=C\CCCCC)C(O)/C=C/SCCCCC.
What is the InChIKey of (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol?
The InChIKey is PFCSXOJJOQSOSZ-WTTHNMJSSA-N. The full InChI is InChI=1S/C17H30OS/c1-4-6-8-9-10-12-16(3)17(18)13-15-19-14-11-7-5-2/h10,12-13,15,17-18H,3-9,11,14H2,1-2H3/b12-10-,15-13+.
What are the key properties of (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol?
(1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol has a molecular weight of 282.49 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-4-methylidene-1-pentylsulfanylundeca-1,5-dien-3-ol is sourced from PubChem (CID 177401290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).