(E)-6-methyloct-3-ene-1,1,7-triol

C9H18O3 — CID 88993086

IUPAC(E)-6-methyloct-3-ene-1,1,7-triol
SMILESCC(O)C(C)C/C=C/CC(O)O
InChIInChI=1S/C9H18O3/c1-7(8(2)10)5-3-4-6-9(11)12/h3-4,7-12H,5-6H2,1-2H3/b4-3+
InChIKeyMCQOGGOEVPLQIK-ONEGZZNKSA-N
MW174.24 g/mol
LogP0.65
Rot. Bonds5

About (E)-6-methyloct-3-ene-1,1,7-triol

(E)-6-methyloct-3-ene-1,1,7-triol (PubChem CID 88993086) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-6-methyloct-3-ene-1,1,7-triol.

Molecular Properties

Compound Name(E)-6-methyloct-3-ene-1,1,7-triol
PubChem CID88993086
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(E)-6-methyloct-3-ene-1,1,7-triol
SMILESCC(O)C(C)C/C=C/CC(O)O
InChIInChI=1S/C9H18O3/c1-7(8(2)10)5-3-4-6-9(11)12/h3-4,7-12H,5-6H2,1-2H3/b4-3+
InChIKeyMCQOGGOEVPLQIK-ONEGZZNKSA-N
XLogP0.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R)-3-methylnon-5-en-2-ol
CID 122413916
3-methylnon-5-en-2-ol
CID 91526423
(7S)-6-methyloct-3-ene-1,7-diol
CID 90781345
(E)-3,7-dimethyloct-5-en-2-ol
CID 138394974
3-methylundec-5-en-2-ol
CID 91383735
(E,5R,6S)-6-hydroxy-N-methoxy-N,5-dimethylhept-2-enamide
CID 58883196
methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol
CID 161173230
3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896
tert-butyl N-(8-hydroxy-7-methylnon-4-enyl)carbamate
CID 91301754
6,6-dihydroxyhex-3-en-2-one
CID 91384953
(2S,3R)-3-methylpentan-2-ol
CID 6993006
(E,2S,3R)-3-methyl-6-(4-phenoxyphenyl)hex-5-en-2-ol
CID 58883202

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyloct-3-ene-1,1,7-triol?
The IUPAC name of (E)-6-methyloct-3-ene-1,1,7-triol (CID 88993086) is (E)-6-methyloct-3-ene-1,1,7-triol.
What is the SMILES notation for (E)-6-methyloct-3-ene-1,1,7-triol?
The canonical SMILES for (E)-6-methyloct-3-ene-1,1,7-triol is CC(O)C(C)C/C=C/CC(O)O.
What is the InChIKey of (E)-6-methyloct-3-ene-1,1,7-triol?
The InChIKey is MCQOGGOEVPLQIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(8(2)10)5-3-4-6-9(11)12/h3-4,7-12H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-6-methyloct-3-ene-1,1,7-triol?
(E)-6-methyloct-3-ene-1,1,7-triol has a molecular weight of 174.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyloct-3-ene-1,1,7-triol is sourced from PubChem (CID 88993086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).