(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol

C14H22OS — CID 126552257

IUPAC(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
SMILESC=C/C=C(\C=C/C(=C)O)CCCSC(C)C
InChIInChI=1S/C14H22OS/c1-5-7-14(10-9-13(4)15)8-6-11-16-12(2)3/h5,7,9-10,12,15H,1,4,6,8,11H2,2-3H3/b10-9-,14-7-
InChIKeyQXNQUHBYXYBSDP-BJAHLWDZSA-N
MW238.40 g/mol
LogP4.65
Rot. Bonds8

About (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol

(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol (PubChem CID 126552257) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol.

Molecular Properties

Compound Name(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
PubChem CID126552257
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
SMILESC=C/C=C(\C=C/C(=C)O)CCCSC(C)C
InChIInChI=1S/C14H22OS/c1-5-7-14(10-9-13(4)15)8-6-11-16-12(2)3/h5,7,9-10,12,15H,1,4,6,8,11H2,2-3H3/b10-9-,14-7-
InChIKeyQXNQUHBYXYBSDP-BJAHLWDZSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The IUPAC name of (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol (CID 126552257) is (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol.
What is the SMILES notation for (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The canonical SMILES for (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol is C=C/C=C(\C=C/C(=C)O)CCCSC(C)C.
What is the InChIKey of (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The InChIKey is QXNQUHBYXYBSDP-BJAHLWDZSA-N. The full InChI is InChI=1S/C14H22OS/c1-5-7-14(10-9-13(4)15)8-6-11-16-12(2)3/h5,7,9-10,12,15H,1,4,6,8,11H2,2-3H3/b10-9-,14-7-.
What are the key properties of (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol has a molecular weight of 238.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol is sourced from PubChem (CID 126552257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).