4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane

C40H75ClO2 — CID 91555215

IUPAC4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCl)O1
InChIInChI=1S/C40H75ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42-38-39(37-41)43-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38H2,1-2H3
InChIKeyBZLSUZAPFBWOAC-UHFFFAOYSA-N
MW623.49 g/mol
LogP14.19
Rot. Bonds33

About 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane

4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane (PubChem CID 91555215) has the molecular formula C40H75ClO2 and a molecular weight of 623.49 g/mol. Its IUPAC name is 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
PubChem CID91555215
Molecular FormulaC40H75ClO2
Molecular Weight623.49 g/mol
Exact Mass622.55
IUPAC Name4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCl)O1
InChIInChI=1S/C40H75ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42-38-39(37-41)43-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38H2,1-2H3
InChIKeyBZLSUZAPFBWOAC-UHFFFAOYSA-N
XLogP14.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane with MolForge

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Related Compounds

4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
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
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
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
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
1-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-4-methylpiperazine
CID 58473230
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

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane (CID 91555215) is 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCl)O1.
What is the InChIKey of 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane?
The InChIKey is BZLSUZAPFBWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42-38-39(37-41)43-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39H,3-10,12,14-16,18,20-38H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane?
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane has a molecular weight of 623.49 g/mol, XLogP of 14.19, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane is sourced from PubChem (CID 91555215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).