2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

C41H79NO2 — CID 67477805

IUPAC2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C41H79NO2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-41(43-39-40(44-41)35-38-42(3)4)36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13,15,19,21,40H,5-12,14,16-18,20,22-39H2,1-4H3/b15-13-,21-19-
InChIKeyOMWLPVAHTMWPKA-RYKNKZFFSA-N
MW618.09 g/mol
LogP13.12
Rot. Bonds33

About 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (PubChem CID 67477805) has the molecular formula C41H79NO2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
PubChem CID67477805
Molecular FormulaC41H79NO2
Molecular Weight618.09 g/mol
Exact Mass617.61
IUPAC Name2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C41H79NO2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-41(43-39-40(44-41)35-38-42(3)4)36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13,15,19,21,40H,5-12,14,16-18,20,22-39H2,1-4H3/b15-13-,21-19-
InChIKeyOMWLPVAHTMWPKA-RYKNKZFFSA-N
XLogP13.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 513.12
H-Bond Donors ≤ 50
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

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
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-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
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(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
2-[2-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]ethyl]guanidine
CID 76686253
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (CID 67477805) is 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The InChIKey is OMWLPVAHTMWPKA-RYKNKZFFSA-N. The full InChI is InChI=1S/C41H79NO2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-41(43-39-40(44-41)35-38-42(3)4)36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13,15,19,21,40H,5-12,14,16-18,20,22-39H2,1-4H3/b15-13-,21-19-.
What are the key properties of 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine has a molecular weight of 618.09 g/mol, XLogP of 13.12, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 67477805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).