(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol

C13H24O3 — CID 10955326

IUPAC(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol
SMILESC=C[C@H](CCOCOC)[C@H](O)/C=C/CCC
InChIInChI=1S/C13H24O3/c1-4-6-7-8-13(14)12(5-2)9-10-16-11-15-3/h5,7-8,12-14H,2,4,6,9-11H2,1,3H3/b8-7+/t12-,13-/m1/s1
InChIKeyGHGKTOVKROTJMK-WUOSCTTQSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds10

About (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol

(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol (PubChem CID 10955326) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol.

Molecular Properties

Compound Name(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol
PubChem CID10955326
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol
SMILESC=C[C@H](CCOCOC)[C@H](O)/C=C/CCC
InChIInChI=1S/C13H24O3/c1-4-6-7-8-13(14)12(5-2)9-10-16-11-15-3/h5,7-8,12-14H,2,4,6,9-11H2,1,3H3/b8-7+/t12-,13-/m1/s1
InChIKeyGHGKTOVKROTJMK-WUOSCTTQSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-5-(dimethoxymethyl)cyclopent-2-en-1-ol
CID 11105627
(1S,4R,6R)-4-(methoxymethoxy)-6-(methoxymethyl)cyclohex-2-en-1-ol
CID 11528544
(Z)-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol
CID 134922294
(r,e)-7-(Methoxymethoxy)oct-2-ene-1-ol
CID 155294637
[(1s,2r,5s)-5-(Methoxymethoxy)cyclopent-3-ene-1,2-diyl]dimethanol
CID 172645646
(E,3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-ol
CID 11310196
(E,2R,3R)-2-(ethoxymethoxy)-3-methylhept-5-en-1-ol
CID 22842378
(2R,3R)-2-(ethoxymethoxy)-3-methylhept-5-en-1-ol
CID 54476407
3-Prop-2-enylhept-5-ene-1,4-diol
CID 57190200
2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]ethanol
CID 70576919
2-(4-Oct-1-enyl-1,3-dioxan-5-yl)ethanol
CID 70576920
6-(1,3-Dioxan-5-yl)hex-4-en-3-ol
CID 70612072

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol?
The IUPAC name of (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol (CID 10955326) is (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol.
What is the SMILES notation for (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol?
The canonical SMILES for (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol is C=C[C@H](CCOCOC)[C@H](O)/C=C/CCC.
What is the InChIKey of (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol?
The InChIKey is GHGKTOVKROTJMK-WUOSCTTQSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-7-8-13(14)12(5-2)9-10-16-11-15-3/h5,7-8,12-14H,2,4,6,9-11H2,1,3H3/b8-7+/t12-,13-/m1/s1.
What are the key properties of (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol?
(3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol has a molecular weight of 228.33 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-3-[2-(methoxymethoxy)ethyl]nona-1,5-dien-4-ol is sourced from PubChem (CID 10955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).