(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol

C17H32OS — CID 89038833

IUPAC(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol
SMILESC=CCC(C)CCCCC(O)C(CS)C(C)/C=C/C
InChIInChI=1S/C17H32OS/c1-5-9-14(3)11-7-8-12-17(18)16(13-19)15(4)10-6-2/h5-6,10,14-19H,1,7-9,11-13H2,2-4H3/b10-6+
InChIKeyXESXSEYAHNFAFK-UXBLZVDNSA-N
MW284.51 g/mol
LogP4.88
Rot. Bonds11

About (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol

(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol (PubChem CID 89038833) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol.

Molecular Properties

Compound Name(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol
PubChem CID89038833
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC Name(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol
SMILESC=CCC(C)CCCCC(O)C(CS)C(C)/C=C/C
InChIInChI=1S/C17H32OS/c1-5-9-14(3)11-7-8-12-17(18)16(13-19)15(4)10-6-2/h5-6,10,14-19H,1,7-9,11-13H2,2-4H3/b10-6+
InChIKeyXESXSEYAHNFAFK-UXBLZVDNSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol?
The IUPAC name of (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol (CID 89038833) is (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol.
What is the SMILES notation for (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol?
The canonical SMILES for (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol is C=CCC(C)CCCCC(O)C(CS)C(C)/C=C/C.
What is the InChIKey of (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol?
The InChIKey is XESXSEYAHNFAFK-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H32OS/c1-5-9-14(3)11-7-8-12-17(18)16(13-19)15(4)10-6-2/h5-6,10,14-19H,1,7-9,11-13H2,2-4H3/b10-6+.
What are the key properties of (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol?
(2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol has a molecular weight of 284.51 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,11-dimethyl-5-(sulfanylmethyl)tetradeca-2,13-dien-6-ol is sourced from PubChem (CID 89038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).