2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol

C21H38O4 — CID 123626139

IUPAC2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCC1(O)OCC(CO)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-19-20(18-22)25-21/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3
InChIKeyUHSWLJQKXSYPER-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.85
Rot. Bonds15

About 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol

2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol (PubChem CID 123626139) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol.

Molecular Properties

Compound Name2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
PubChem CID123626139
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCC1(O)OCC(CO)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-19-20(18-22)25-21/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3
InChIKeyUHSWLJQKXSYPER-UHFFFAOYSA-N
XLogP4.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
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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Related Compounds

2-heptadeca-8,10-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
CID 123144955
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125

Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol?
The IUPAC name of 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol (CID 123626139) is 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol.
What is the SMILES notation for 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol?
The canonical SMILES for 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol is CCCCCC=CCC=CCCCCCCCC1(O)OCC(CO)O1.
What is the InChIKey of 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol?
The InChIKey is UHSWLJQKXSYPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-19-20(18-22)25-21/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3.
What are the key properties of 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol?
2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol has a molecular weight of 354.53 g/mol, XLogP of 4.85, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol is sourced from PubChem (CID 123626139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).