(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol

C15H26O — CID 102272937

IUPAC(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC
InChIInChI=1S/C15H26O/c1-5-10-15(16)14(4)12-9-7-8-11-13(3)6-2/h5,7,9,12-13,15-16H,1,6,8,10-11H2,2-4H3/b9-7+,14-12+/t13-,15-/m0/s1
InChIKeyUDTVVBLZROKTGA-RHVVDBFZSA-N
MW222.37 g/mol
LogP4.25
Rot. Bonds8

About (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol

(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol (PubChem CID 102272937) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol.

Molecular Properties

Compound Name(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol
PubChem CID102272937
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC
InChIInChI=1S/C15H26O/c1-5-10-15(16)14(4)12-9-7-8-11-13(3)6-2/h5,7,9,12-13,15-16H,1,6,8,10-11H2,2-4H3/b9-7+,14-12+/t13-,15-/m0/s1
InChIKeyUDTVVBLZROKTGA-RHVVDBFZSA-N
XLogP4.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol?
The IUPAC name of (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol (CID 102272937) is (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol.
What is the SMILES notation for (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol?
The canonical SMILES for (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol is C=CC[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC.
What is the InChIKey of (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol?
The InChIKey is UDTVVBLZROKTGA-RHVVDBFZSA-N. The full InChI is InChI=1S/C15H26O/c1-5-10-15(16)14(4)12-9-7-8-11-13(3)6-2/h5,7,9,12-13,15-16H,1,6,8,10-11H2,2-4H3/b9-7+,14-12+/t13-,15-/m0/s1.
What are the key properties of (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol?
(4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol has a molecular weight of 222.37 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7E,11S)-5,11-dimethyltrideca-1,5,7-trien-4-ol is sourced from PubChem (CID 102272937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).