1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine

C42H75NO2 — CID 141261065

IUPAC1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC=C(CN(C)C)O1
InChIInChI=1S/C42H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-40-41(45-42)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyVNEOYMQTDWWIAX-KWXKLSQISA-N
MW626.07 g/mol
LogP13.54
Rot. Bonds32

About 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine (PubChem CID 141261065) has the molecular formula C42H75NO2 and a molecular weight of 626.07 g/mol. Its IUPAC name is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine
PubChem CID141261065
Molecular FormulaC42H75NO2
Molecular Weight626.07 g/mol
Exact Mass625.58
IUPAC Name1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC=C(CN(C)C)O1
InChIInChI=1S/C42H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-40-41(45-42)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyVNEOYMQTDWWIAX-KWXKLSQISA-N
XLogP13.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.07
LogP ≤ 513.54
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'}

Analyze 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine
CID 76686309
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine (CID 141261065) is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC=C(CN(C)C)O1.
What is the InChIKey of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is VNEOYMQTDWWIAX-KWXKLSQISA-N. The full InChI is InChI=1S/C42H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-40-41(45-42)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine?
1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 626.07 g/mol, XLogP of 13.54, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 141261065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).