(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol

C11H18O3 — CID 170988343

IUPAC(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol
SMILESC[C@H](O)C=CC(=CC=C[C@@H](C)O)CO
InChIInChI=1S/C11H18O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHVKCTCNLUGVATM-ZJUUUORDSA-N
MW198.26 g/mol
LogP0.78
Rot. Bonds5

About (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol

(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol (PubChem CID 170988343) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol.

Molecular Properties

Compound Name(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol
PubChem CID170988343
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol
SMILESC[C@H](O)C=CC(=CC=C[C@@H](C)O)CO
InChIInChI=1S/C11H18O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyHVKCTCNLUGVATM-ZJUUUORDSA-N
XLogP0.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethylocta-1,5,7-trien-3-ol
CID 5362854
Ipsdienol
CID 92301
(4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol
CID 181296
2-Methyl-6-methylene-2,7-octadien-4-ol
CID 85734
Npc184824
CID 5364580
6,10-Dimethylundeca-1,5,9-trien-4-ol
CID 5365897
(2E,6E,9xi)-Farnesol
CID 101648403
Aspinonediol
CID 24762997
Aspinotriol B
CID 24763080
trans-Ocimenol
CID 6430998
Rosiridol
CID 22323960
4,6,10,12-Tridecatetraene-2,8-diol
CID 10846053

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol?
The IUPAC name of (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol (CID 170988343) is (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol.
What is the SMILES notation for (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol?
The canonical SMILES for (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol is C[C@H](O)C=CC(=CC=C[C@@H](C)O)CO.
What is the InChIKey of (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol?
The InChIKey is HVKCTCNLUGVATM-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol?
(2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol has a molecular weight of 198.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R)-5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol is sourced from PubChem (CID 170988343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).