1-propan-2-yloxyhexacosane

C29H60O — CID 91691501

IUPAC1-propan-2-yloxyhexacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)C
InChIInChI=1S/C29H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29(2)3/h29H,4-28H2,1-3H3
InChIKeyRKYZQQAFOCRQQJ-UHFFFAOYSA-N
MW424.80 g/mol
LogP10.79
Rot. Bonds26

About 1-propan-2-yloxyhexacosane

1-propan-2-yloxyhexacosane (PubChem CID 91691501) has the molecular formula C29H60O and a molecular weight of 424.80 g/mol. Its IUPAC name is 1-propan-2-yloxyhexacosane.

Molecular Properties

Compound Name1-propan-2-yloxyhexacosane
PubChem CID91691501
Molecular FormulaC29H60O
Molecular Weight424.80 g/mol
Exact Mass424.46
IUPAC Name1-propan-2-yloxyhexacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)C
InChIInChI=1S/C29H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29(2)3/h29H,4-28H2,1-3H3
InChIKeyRKYZQQAFOCRQQJ-UHFFFAOYSA-N
XLogP10.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-propan-2-yloxyhexacosane?
The IUPAC name of 1-propan-2-yloxyhexacosane (CID 91691501) is 1-propan-2-yloxyhexacosane.
What is the SMILES notation for 1-propan-2-yloxyhexacosane?
The canonical SMILES for 1-propan-2-yloxyhexacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)C.
What is the InChIKey of 1-propan-2-yloxyhexacosane?
The InChIKey is RKYZQQAFOCRQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-29(2)3/h29H,4-28H2,1-3H3.
What are the key properties of 1-propan-2-yloxyhexacosane?
1-propan-2-yloxyhexacosane has a molecular weight of 424.80 g/mol, XLogP of 10.79, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyhexacosane is sourced from PubChem (CID 91691501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).