1-propan-2-yloxypropyl hexadecanoate

C22H44O3 — CID 20514421

IUPAC1-propan-2-yloxypropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C22H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22(6-2)24-20(3)4/h20,22H,5-19H2,1-4H3
InChIKeyHDHFSWLQQXDCTC-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.17
Rot. Bonds18

About 1-propan-2-yloxypropyl hexadecanoate

1-propan-2-yloxypropyl hexadecanoate (PubChem CID 20514421) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-propan-2-yloxypropyl hexadecanoate.

Molecular Properties

Compound Name1-propan-2-yloxypropyl hexadecanoate
PubChem CID20514421
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name1-propan-2-yloxypropyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C22H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22(6-2)24-20(3)4/h20,22H,5-19H2,1-4H3
InChIKeyHDHFSWLQQXDCTC-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxypropyl (Z)-octadec-9-enoate
CID 87553382
1-methoxypropyl octadecanoate
CID 20514350
1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553035
propan-2-yl undecanoate
CID 3016538
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxypropyl hexadecanoate?
The IUPAC name of 1-propan-2-yloxypropyl hexadecanoate (CID 20514421) is 1-propan-2-yloxypropyl hexadecanoate.
What is the SMILES notation for 1-propan-2-yloxypropyl hexadecanoate?
The canonical SMILES for 1-propan-2-yloxypropyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CC)OC(C)C.
What is the InChIKey of 1-propan-2-yloxypropyl hexadecanoate?
The InChIKey is HDHFSWLQQXDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22(6-2)24-20(3)4/h20,22H,5-19H2,1-4H3.
What are the key properties of 1-propan-2-yloxypropyl hexadecanoate?
1-propan-2-yloxypropyl hexadecanoate has a molecular weight of 356.59 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxypropyl hexadecanoate is sourced from PubChem (CID 20514421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).