1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine

C38H69NO2 — CID 46187857

IUPAC1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C=C/CCCCCCCC1(CCCCCCC/C=C\C=C/CCCCC)OC[C@H](CN(C)C)O1
InChIInChI=1S/C38H69NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-37(41-38)35-39(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-20,37H,5-12,21-36H2,1-4H3/b15-13-,16-14-,19-17-,20-18-/t37-/m0/s1
InChIKeyYOPPUFMYCKETLB-RDQRFZQHSA-N
MW571.98 g/mol
LogP11.51
Rot. Bonds28

About 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine

1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine (PubChem CID 46187857) has the molecular formula C38H69NO2 and a molecular weight of 571.98 g/mol. Its IUPAC name is 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
PubChem CID46187857
Molecular FormulaC38H69NO2
Molecular Weight571.98 g/mol
Exact Mass571.53
IUPAC Name1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C=C/CCCCCCCC1(CCCCCCC/C=C\C=C/CCCCC)OC[C@H](CN(C)C)O1
InChIInChI=1S/C38H69NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-37(41-38)35-39(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-20,37H,5-12,21-36H2,1-4H3/b15-13-,16-14-,19-17-,20-18-/t37-/m0/s1
InChIKeyYOPPUFMYCKETLB-RDQRFZQHSA-N
XLogP11.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine;bis([2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-trimethylazanium);iodomethane;methane;chloride;iodide
CID 159708470
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
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
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
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine (CID 46187857) is 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine is CCCCC/C=C\C=C/CCCCCCCC1(CCCCCCC/C=C\C=C/CCCCC)OC[C@H](CN(C)C)O1.
What is the InChIKey of 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine?
The InChIKey is YOPPUFMYCKETLB-RDQRFZQHSA-N. The full InChI is InChI=1S/C38H69NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-37(41-38)35-39(3)4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-20,37H,5-12,21-36H2,1-4H3/b15-13-,16-14-,19-17-,20-18-/t37-/m0/s1.
What are the key properties of 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine?
1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine has a molecular weight of 571.98 g/mol, XLogP of 11.51, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 46187857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).