[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate

C24H46O6 — CID 78410916

IUPAC[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(O)CCOCCC(O)O
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3
InChIKeyPVTCPBFBMLIOTI-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.99
Rot. Bonds22

About [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate

[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate (PubChem CID 78410916) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate
PubChem CID78410916
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(O)CCOCCC(O)O
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3
InChIKeyPVTCPBFBMLIOTI-UHFFFAOYSA-N
XLogP4.99
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate?
The IUPAC name of [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate (CID 78410916) is [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate.
What is the SMILES notation for [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate?
The canonical SMILES for [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(O)CCOCCC(O)O.
What is the InChIKey of [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate?
The InChIKey is PVTCPBFBMLIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3.
What are the key properties of [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate?
[3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate has a molecular weight of 430.63 g/mol, XLogP of 4.99, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate is sourced from PubChem (CID 78410916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).