(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol

C17H30OS2 — CID 10805245

IUPAC(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
SMILESCCCCC/C=C\CC1(CC/C=C/CO)SCCCS1
InChIInChI=1S/C17H30OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-8,10,18H,2-5,9,11-16H2,1H3/b8-6-,10-7+
InChIKeyWVLZQLYOLUGEOQ-GOOBONSCSA-N
MW314.56 g/mol
LogP5.41
Rot. Bonds10

About (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol

(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol (PubChem CID 10805245) has the molecular formula C17H30OS2 and a molecular weight of 314.56 g/mol. Its IUPAC name is (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
PubChem CID10805245
Molecular FormulaC17H30OS2
Molecular Weight314.56 g/mol
Exact Mass314.17
IUPAC Name(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
SMILESCCCCC/C=C\CC1(CC/C=C/CO)SCCCS1
InChIInChI=1S/C17H30OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-8,10,18H,2-5,9,11-16H2,1H3/b8-6-,10-7+
InChIKeyWVLZQLYOLUGEOQ-GOOBONSCSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-nonadec-2-en-1-ol
CID 10869774
(11Z)-icosa-2,11-dien-1-ol
CID 173009253
(E)-undec-2-en-1-ol
CID 5365004
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
CID 100963583
(2E,6E,10E)-tricosa-2,6,10-trien-1-ol
CID 11461788
(2E,13Z)-octadeca-2,13-dien-1-ol
CID 5283306
octadeca-2,13-dien-1-ol
CID 543270
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339
methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
CID 23254615
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749
(2R)-2-hydroxy-2-oct-2-enylcyclopentan-1-one
CID 71355549

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol?
The IUPAC name of (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol (CID 10805245) is (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol.
What is the SMILES notation for (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol?
The canonical SMILES for (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol is CCCCC/C=C\CC1(CC/C=C/CO)SCCCS1.
What is the InChIKey of (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol?
The InChIKey is WVLZQLYOLUGEOQ-GOOBONSCSA-N. The full InChI is InChI=1S/C17H30OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-8,10,18H,2-5,9,11-16H2,1H3/b8-6-,10-7+.
What are the key properties of (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol?
(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol has a molecular weight of 314.56 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol is sourced from PubChem (CID 10805245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).