(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane

C18H34O3 — CID 57150748

IUPAC(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@H](OC)C1=COC
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-11-12-17-16(14-19-3)18(20-4)15(2)13-21-17/h14-15,17-18H,5-13H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyZHGDTPYLHRWSPP-SZMVWBNQSA-N
MW298.47 g/mol
LogP4.71
Rot. Bonds10

About (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane

(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane (PubChem CID 57150748) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane.

Molecular Properties

Compound Name(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane
PubChem CID57150748
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@H](OC)C1=COC
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-11-12-17-16(14-19-3)18(20-4)15(2)13-21-17/h14-15,17-18H,5-13H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyZHGDTPYLHRWSPP-SZMVWBNQSA-N
XLogP4.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane?
The IUPAC name of (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane (CID 57150748) is (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane.
What is the SMILES notation for (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane?
The canonical SMILES for (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane is CCCCCCCCC[C@@H]1OC[C@H](C)[C@H](OC)C1=COC.
What is the InChIKey of (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane?
The InChIKey is ZHGDTPYLHRWSPP-SZMVWBNQSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-6-7-8-9-10-11-12-17-16(14-19-3)18(20-4)15(2)13-21-17/h14-15,17-18H,5-13H2,1-4H3/t15-,17-,18-/m0/s1.
What are the key properties of (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane?
(2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane has a molecular weight of 298.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-methoxy-3-(methoxymethylidene)-5-methyl-2-nonyloxane is sourced from PubChem (CID 57150748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).