2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

C35H67NO2 — CID 168848863

IUPAC2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OCC(CCN)O1
InChIInChI=1S/C35H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-35(37-33-34(38-35)29-32-36)30-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33,36H2,1-2H3/b13-11-,17-16-
InChIKeyUTLFCLZKNGUNRM-BIXSNLIQSA-N
MW533.93 g/mol
LogP10.96
Rot. Bonds28

About 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 168848863) has the molecular formula C35H67NO2 and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
PubChem CID168848863
Molecular FormulaC35H67NO2
Molecular Weight533.93 g/mol
Exact Mass533.52
IUPAC Name2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OCC(CCN)O1
InChIInChI=1S/C35H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-35(37-33-34(38-35)29-32-36)30-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33,36H2,1-2H3/b13-11-,17-16-
InChIKeyUTLFCLZKNGUNRM-BIXSNLIQSA-N
XLogP10.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.93
LogP ≤ 510.96
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-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

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-[2,2-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
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-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (CID 168848863) is 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OCC(CCN)O1.
What is the InChIKey of 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is UTLFCLZKNGUNRM-BIXSNLIQSA-N. The full InChI is InChI=1S/C35H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-35(37-33-34(38-35)29-32-36)30-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33,36H2,1-2H3/b13-11-,17-16-.
What are the key properties of 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 533.93 g/mol, XLogP of 10.96, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 168848863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).