1-(1,3-dioxolan-2-yl)icos-11-en-3-ol

C23H44O3 — CID 54005703

IUPAC1-(1,3-dioxolan-2-yl)icos-11-en-3-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)CCC1OCCO1
InChIInChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)18-19-23-25-20-21-26-23/h9-10,22-24H,2-8,11-21H2,1H3
InChIKeyKOSRDOQSIMUJPA-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.54
Rot. Bonds18

About 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol

1-(1,3-dioxolan-2-yl)icos-11-en-3-ol (PubChem CID 54005703) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)icos-11-en-3-ol
PubChem CID54005703
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name1-(1,3-dioxolan-2-yl)icos-11-en-3-ol
SMILESCCCCCCCCC=CCCCCCCCC(O)CCC1OCCO1
InChIInChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)18-19-23-25-20-21-26-23/h9-10,22-24H,2-8,11-21H2,1H3
InChIKeyKOSRDOQSIMUJPA-UHFFFAOYSA-N
XLogP6.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.54
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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Related Compounds

(1s,8e)-1-{[(2s)-1-Hydroxy-3-{[(1s)-1-Hydroxypentadecyl]oxy}propan-2-Yl]oxy}heptadec-8-En-1-Ol
CID 137348090
(1s,8e)-1-{[(2s)-3-Hydroxy-2-{[(1s)-1-Hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-En-1-Ol
CID 137348092
(1s,8e,1'r,8'z)-1,1'-{[(2s)-3-Hydroxypropane-1,2-Diyl]bis(Oxy)}bisoctadec-8-En-1-Ol
CID 137348186
[(2S,4S)-2-[(2S,6Z,9Z)-nonadeca-6,9-dien-2-yl]-1,3-dioxolan-4-yl]methanol
CID 177642491
[(2S,4S)-2-[(2S,6Z,9Z)-octadeca-6,9-dien-2-yl]-1,3-dioxolan-4-yl]methanol
CID 177642729
[(2S,4S)-2-[(2S,6Z,9Z)-icosa-6,9-dien-2-yl]-1,3-dioxolan-4-yl]methanol
CID 177643865
[(2S,4S)-2-[(Z,2S)-octadec-6-en-2-yl]-1,3-dioxolan-4-yl]methanol
CID 177644508
[(3aR,6E,9aS)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-yl]methanol
CID 129273949
9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate
CID 5288835
(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
CID 90657120
(2R)-3-[(Z)-1-hydroxytridec-9-enoxy]propane-1,2-diol
CID 129012081

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol?
The IUPAC name of 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol (CID 54005703) is 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol is CCCCCCCCC=CCCCCCCCC(O)CCC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol?
The InChIKey is KOSRDOQSIMUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)18-19-23-25-20-21-26-23/h9-10,22-24H,2-8,11-21H2,1H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol?
1-(1,3-dioxolan-2-yl)icos-11-en-3-ol has a molecular weight of 368.60 g/mol, XLogP of 6.54, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)icos-11-en-3-ol is sourced from PubChem (CID 54005703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).