(E,5R)-3-methyloct-2-ene-1,5-diol

C9H18O2 — CID 163319747

IUPAC(E,5R)-3-methyloct-2-ene-1,5-diol
SMILESCCC[C@@H](O)C/C(C)=C/CO
InChIInChI=1S/C9H18O2/c1-3-4-9(11)7-8(2)5-6-10/h5,9-11H,3-4,6-7H2,1-2H3/b8-5+/t9-/m1/s1
InChIKeyTTZJMGMFVPXQIP-WHXYTISESA-N
MW158.24 g/mol
LogP1.48
Rot. Bonds5

About (E,5R)-3-methyloct-2-ene-1,5-diol

(E,5R)-3-methyloct-2-ene-1,5-diol (PubChem CID 163319747) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E,5R)-3-methyloct-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,5R)-3-methyloct-2-ene-1,5-diol
PubChem CID163319747
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E,5R)-3-methyloct-2-ene-1,5-diol
SMILESCCC[C@@H](O)C/C(C)=C/CO
InChIInChI=1S/C9H18O2/c1-3-4-9(11)7-8(2)5-6-10/h5,9-11H,3-4,6-7H2,1-2H3/b8-5+/t9-/m1/s1
InChIKeyTTZJMGMFVPXQIP-WHXYTISESA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-hydroxy-3-methyloct-2-enal
CID 87292146
actinium;bis(3-methylhex-2-en-1-ol)
CID 160943648
(E)-3,5-dimethylhex-2-en-1-ol
CID 13415310
(E)-5-methoxy-3-methylnon-2-en-1-ol
CID 87272629
(E)-2-methyl-1-trimethylsilylnon-1-en-4-ol
CID 101415730
actinium;(2E,6E)-8-bromo-3,7-dimethylocta-2,6-diene-1,5-diol
CID 59931094
ethane;ethene;(Z)-6-prop-1-en-2-yloct-6-en-4-ol
CID 143267708
hexan-3-ol
CID 12178
4-hydroxy-2-methylideneheptanal
CID 12014410
(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol
CID 102174023
hexane-1,3-diol;hydrochloride
CID 141150111
tetrakis(hexane-1,3-diol);titanium
CID 173060887

Frequently Asked Questions

What is the IUPAC name of (E,5R)-3-methyloct-2-ene-1,5-diol?
The IUPAC name of (E,5R)-3-methyloct-2-ene-1,5-diol (CID 163319747) is (E,5R)-3-methyloct-2-ene-1,5-diol.
What is the SMILES notation for (E,5R)-3-methyloct-2-ene-1,5-diol?
The canonical SMILES for (E,5R)-3-methyloct-2-ene-1,5-diol is CCC[C@@H](O)C/C(C)=C/CO.
What is the InChIKey of (E,5R)-3-methyloct-2-ene-1,5-diol?
The InChIKey is TTZJMGMFVPXQIP-WHXYTISESA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-9(11)7-8(2)5-6-10/h5,9-11H,3-4,6-7H2,1-2H3/b8-5+/t9-/m1/s1.
What are the key properties of (E,5R)-3-methyloct-2-ene-1,5-diol?
(E,5R)-3-methyloct-2-ene-1,5-diol has a molecular weight of 158.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-3-methyloct-2-ene-1,5-diol is sourced from PubChem (CID 163319747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).