7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane

C21H44O3 — CID 20826082

IUPAC7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane
SMILESCCCOCC(CCCCC(C)CC)(COCCC)COCCC
InChIInChI=1S/C21H44O3/c1-6-14-22-17-21(18-23-15-7-2,19-24-16-8-3)13-11-10-12-20(5)9-4/h20H,6-19H2,1-5H3
InChIKeySWHCWGRLDVGMKT-UHFFFAOYSA-N
MW344.58 g/mol
LogP5.86
Rot. Bonds18

About 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane

7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane (PubChem CID 20826082) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane.

Molecular Properties

Compound Name7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane
PubChem CID20826082
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane
SMILESCCCOCC(CCCCC(C)CC)(COCCC)COCCC
InChIInChI=1S/C21H44O3/c1-6-14-22-17-21(18-23-15-7-2,19-24-16-8-3)13-11-10-12-20(5)9-4/h20H,6-19H2,1-5H3
InChIKeySWHCWGRLDVGMKT-UHFFFAOYSA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane?
The IUPAC name of 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane (CID 20826082) is 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane.
What is the SMILES notation for 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane?
The canonical SMILES for 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane is CCCOCC(CCCCC(C)CC)(COCCC)COCCC.
What is the InChIKey of 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane?
The InChIKey is SWHCWGRLDVGMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-6-14-22-17-21(18-23-15-7-2,19-24-16-8-3)13-11-10-12-20(5)9-4/h20H,6-19H2,1-5H3.
What are the key properties of 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane?
7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane has a molecular weight of 344.58 g/mol, XLogP of 5.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-propoxy-2,2-bis(propoxymethyl)nonane is sourced from PubChem (CID 20826082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).