(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene

C13H26O2 — CID 142528971

IUPAC(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene
SMILESC=C[C@H](C)[C@H](C[C@@H](CC)OCCC)OC
InChIInChI=1S/C13H26O2/c1-6-9-15-12(8-3)10-13(14-5)11(4)7-2/h7,11-13H,2,6,8-10H2,1,3-5H3/t11-,12+,13-/m0/s1
InChIKeyAQZCHHOBIFYNAM-XQQFMLRXSA-N
MW214.35 g/mol
LogP3.42
Rot. Bonds9

About (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene

(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene (PubChem CID 142528971) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene.

Molecular Properties

Compound Name(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene
PubChem CID142528971
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene
SMILESC=C[C@H](C)[C@H](C[C@@H](CC)OCCC)OC
InChIInChI=1S/C13H26O2/c1-6-9-15-12(8-3)10-13(14-5)11(4)7-2/h7,11-13H,2,6,8-10H2,1,3-5H3/t11-,12+,13-/m0/s1
InChIKeyAQZCHHOBIFYNAM-XQQFMLRXSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene?
The IUPAC name of (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene (CID 142528971) is (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene.
What is the SMILES notation for (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene?
The canonical SMILES for (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene is C=C[C@H](C)[C@H](C[C@@H](CC)OCCC)OC.
What is the InChIKey of (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene?
The InChIKey is AQZCHHOBIFYNAM-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-9-15-12(8-3)10-13(14-5)11(4)7-2/h7,11-13H,2,6,8-10H2,1,3-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene?
(3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene has a molecular weight of 214.35 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-methoxy-3-methyl-6-propoxyoct-1-ene is sourced from PubChem (CID 142528971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).