(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene

C13H22O2 — CID 15416759

IUPAC(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene
SMILESC#C[C@H](CC=C)[C@@H](CCCC)OCOC
InChIInChI=1S/C13H22O2/c1-5-8-10-13(15-11-14-4)12(7-3)9-6-2/h3,6,12-13H,2,5,8-11H2,1,4H3/t12-,13-/m1/s1
InChIKeyDEEGSJONWRNHLX-CHWSQXEVSA-N
MW210.32 g/mol
LogP2.99
Rot. Bonds9

About (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene

(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene (PubChem CID 15416759) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene.

Molecular Properties

Compound Name(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene
PubChem CID15416759
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene
SMILESC#C[C@H](CC=C)[C@@H](CCCC)OCOC
InChIInChI=1S/C13H22O2/c1-5-8-10-13(15-11-14-4)12(7-3)9-6-2/h3,6,12-13H,2,5,8-11H2,1,4H3/t12-,13-/m1/s1
InChIKeyDEEGSJONWRNHLX-CHWSQXEVSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-(methoxymethoxy)-4-methyloct-1-ene
CID 15262315
(5S,6R)-5-ethenyl-6-(methoxymethoxy)undecane
CID 15652071
(3R,4S)-4-ethenyl-3-(methoxymethoxy)-2-methyloctane
CID 15652075
(3S,4S)-4-ethenyl-3-(methoxymethoxy)-2,2-dimethyloctane
CID 101652436
1-(Methoxymethoxy)-3-prop-2-enylcyclodecane
CID 134457143
(4R,6R)-2,2-dimethyl-4-[(2S)-pent-4-yn-2-yl]-6-prop-2-enyl-1,3-dioxane
CID 11009556
(4R,6R,7S)-6-(methoxymethoxy)-7-methyldec-9-en-1-yn-4-ol
CID 11322107
(3S,4R)-4-(methoxymethoxy)-3-methylnon-1-ene
CID 15652070
(3R,4S)-4-ethenyl-3-(methoxymethoxy)-2,2-dimethyloctane
CID 15652078
(4S,5R)-5-(methoxymethoxy)-4-methyldec-1-ene
CID 16743434
13-(Methoxymethoxy)-9-prop-2-enyltrideca-1,5-diyne
CID 85861042
(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene
CID 101427889

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene?
The IUPAC name of (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene (CID 15416759) is (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene.
What is the SMILES notation for (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene?
The canonical SMILES for (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene is C#C[C@H](CC=C)[C@@H](CCCC)OCOC.
What is the InChIKey of (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene?
The InChIKey is DEEGSJONWRNHLX-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-8-10-13(15-11-14-4)12(7-3)9-6-2/h3,6,12-13H,2,5,8-11H2,1,4H3/t12-,13-/m1/s1.
What are the key properties of (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene?
(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene has a molecular weight of 210.32 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene is sourced from PubChem (CID 15416759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).