2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol

C41H74O3 — CID 68524458

IUPAC2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCO)O1
InChIInChI=1S/C41H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43-39-40(44-41)35-38-42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40,42H,3-10,15-16,21-39H2,1-2H3
InChIKeyXGGMAKMFLSZTIY-UHFFFAOYSA-N
MW615.04 g/mol
LogP12.89
Rot. Bonds32

About 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol

2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 68524458) has the molecular formula C41H74O3 and a molecular weight of 615.04 g/mol. Its IUPAC name is 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
PubChem CID68524458
Molecular FormulaC41H74O3
Molecular Weight615.04 g/mol
Exact Mass614.56
IUPAC Name2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCO)O1
InChIInChI=1S/C41H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43-39-40(44-41)35-38-42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40,42H,3-10,15-16,21-39H2,1-2H3
InChIKeyXGGMAKMFLSZTIY-UHFFFAOYSA-N
XLogP12.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 512.89
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'}

Analyze 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol with MolForge

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Related Compounds

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-[(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-[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
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 68661838
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide
CID 89440930
1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine
CID 58559621

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol (CID 68524458) is 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCO)O1.
What is the InChIKey of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is XGGMAKMFLSZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(43-39-40(44-41)35-38-42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40,42H,3-10,15-16,21-39H2,1-2H3.
What are the key properties of 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol?
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 615.04 g/mol, XLogP of 12.89, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 68524458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).