2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane

C29H56O4 — CID 58641134

IUPAC2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane
SMILESC=CCO[C@H](COCCCCCCCCCCCCCCCCCC)COC1CCCCO1
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-30-26-28(31-23-4-2)27-33-29-22-19-21-25-32-29/h4,28-29H,2-3,5-27H2,1H3/t28-,29?/m1/s1
InChIKeyDTICMPCBNRZHOC-FICMROCWSA-N
MW468.76 g/mol
LogP8.38
Rot. Bonds25

About 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane

2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane (PubChem CID 58641134) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane.

Molecular Properties

Compound Name2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane
PubChem CID58641134
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane
SMILESC=CCO[C@H](COCCCCCCCCCCCCCCCCCC)COC1CCCCO1
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-30-26-28(31-23-4-2)27-33-29-22-19-21-25-32-29/h4,28-29H,2-3,5-27H2,1H3/t28-,29?/m1/s1
InChIKeyDTICMPCBNRZHOC-FICMROCWSA-N
XLogP8.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane?
The IUPAC name of 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane (CID 58641134) is 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane.
What is the SMILES notation for 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane?
The canonical SMILES for 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane is C=CCO[C@H](COCCCCCCCCCCCCCCCCCC)COC1CCCCO1.
What is the InChIKey of 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane?
The InChIKey is DTICMPCBNRZHOC-FICMROCWSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-30-26-28(31-23-4-2)27-33-29-22-19-21-25-32-29/h4,28-29H,2-3,5-27H2,1H3/t28-,29?/m1/s1.
What are the key properties of 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane?
2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane has a molecular weight of 468.76 g/mol, XLogP of 8.38, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-octadecoxy-2-prop-2-enoxypropoxy]oxane is sourced from PubChem (CID 58641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).