1-(1-hexadecoxypropoxy)propan-1-ol

C22H46O3 — CID 21317072

IUPAC1-(1-hexadecoxypropoxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(CC)OC(O)CC
InChIInChI=1S/C22H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(6-3)25-21(23)5-2/h21-23H,4-20H2,1-3H3
InChIKeyQBZCWNINRJZBOF-UHFFFAOYSA-N
MW358.61 g/mol
LogP6.97
Rot. Bonds20

About 1-(1-hexadecoxypropoxy)propan-1-ol

1-(1-hexadecoxypropoxy)propan-1-ol (PubChem CID 21317072) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is 1-(1-hexadecoxypropoxy)propan-1-ol.

Molecular Properties

Compound Name1-(1-hexadecoxypropoxy)propan-1-ol
PubChem CID21317072
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Name1-(1-hexadecoxypropoxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(CC)OC(O)CC
InChIInChI=1S/C22H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(6-3)25-21(23)5-2/h21-23H,4-20H2,1-3H3
InChIKeyQBZCWNINRJZBOF-UHFFFAOYSA-N
XLogP6.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
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-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-(1-butoxybutoxy)propan-1-ol
CID 173130945
1-(1-propoxypropoxy)hexane
CID 89482622
icosoxymethanediol
CID 175975847
1-undecoxybutan-1-ol
CID 139971924
1-heptacontoxyethanol
CID 169098461
1-(1-hexoxyethoxy)ethanol
CID 22559456
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
diethyl(1-octoxypropoxy)alumane
CID 139905167
ethyl-hexoxy-dihydroxyphosphanium
CID 170563061
1-hexoxypropylsilane
CID 174351834

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexadecoxypropoxy)propan-1-ol?
The IUPAC name of 1-(1-hexadecoxypropoxy)propan-1-ol (CID 21317072) is 1-(1-hexadecoxypropoxy)propan-1-ol.
What is the SMILES notation for 1-(1-hexadecoxypropoxy)propan-1-ol?
The canonical SMILES for 1-(1-hexadecoxypropoxy)propan-1-ol is CCCCCCCCCCCCCCCCOC(CC)OC(O)CC.
What is the InChIKey of 1-(1-hexadecoxypropoxy)propan-1-ol?
The InChIKey is QBZCWNINRJZBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(6-3)25-21(23)5-2/h21-23H,4-20H2,1-3H3.
What are the key properties of 1-(1-hexadecoxypropoxy)propan-1-ol?
1-(1-hexadecoxypropoxy)propan-1-ol has a molecular weight of 358.61 g/mol, XLogP of 6.97, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexadecoxypropoxy)propan-1-ol is sourced from PubChem (CID 21317072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).