3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol

C23H46O3 — CID 19939559

IUPAC3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol
SMILESC=C(C)COC(CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-23(19-24)26-20-22(2)3/h23-24H,2,4-21H2,1,3H3
InChIKeyKNUJAJGQWXJERQ-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.44
Rot. Bonds21

About 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol

3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol (PubChem CID 19939559) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol.

Molecular Properties

Compound Name3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol
PubChem CID19939559
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol
SMILESC=C(C)COC(CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-23(19-24)26-20-22(2)3/h23-24H,2,4-21H2,1,3H3
InChIKeyKNUJAJGQWXJERQ-UHFFFAOYSA-N
XLogP6.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol?
The IUPAC name of 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol (CID 19939559) is 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol.
What is the SMILES notation for 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol?
The canonical SMILES for 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol is C=C(C)COC(CO)COCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol?
The InChIKey is KNUJAJGQWXJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-23(19-24)26-20-22(2)3/h23-24H,2,4-21H2,1,3H3.
What are the key properties of 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol?
3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol has a molecular weight of 370.62 g/mol, XLogP of 6.44, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-2-(2-methylprop-2-enoxy)propan-1-ol is sourced from PubChem (CID 19939559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).