(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol

C12H20O — CID 122391876

IUPAC(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C
InChIInChI=1S/C12H20O/c1-6-9(3)8-11(5)12(13)10(4)7-2/h6-8,10,12-13H,2H2,1,3-5H3/b9-6+,11-8+/t10-,12-/m0/s1
InChIKeyYWYPODUKVLPBMC-UQKWHWLNSA-N
MW180.29 g/mol
LogP3.08
Rot. Bonds4

About (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol

(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol (PubChem CID 122391876) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol
PubChem CID122391876
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C
InChIInChI=1S/C12H20O/c1-6-9(3)8-11(5)12(13)10(4)7-2/h6-8,10,12-13H,2H2,1,3-5H3/b9-6+,11-8+/t10-,12-/m0/s1
InChIKeyYWYPODUKVLPBMC-UQKWHWLNSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.08
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 (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol?
The IUPAC name of (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol (CID 122391876) is (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol.
What is the SMILES notation for (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol?
The canonical SMILES for (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol is C=C[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C.
What is the InChIKey of (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol?
The InChIKey is YWYPODUKVLPBMC-UQKWHWLNSA-N. The full InChI is InChI=1S/C12H20O/c1-6-9(3)8-11(5)12(13)10(4)7-2/h6-8,10,12-13H,2H2,1,3-5H3/b9-6+,11-8+/t10-,12-/m0/s1.
What are the key properties of (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol?
(3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol has a molecular weight of 180.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,7E)-3,5,7-trimethylnona-1,5,7-trien-4-ol is sourced from PubChem (CID 122391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).