N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine

C32H63NO — CID 87174254

IUPACN-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCNC
InChIInChI=1S/C32H63NO/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-30-34-31-32(28-29-33-3)27-25-23-21-11-9-7-5-2/h12-13,15-16,32-33H,4-11,14,17-31H2,1-3H3/b13-12-,16-15-
InChIKeyKHVMMBHYMLAUDX-QGLGPCELSA-N
MW477.86 g/mol
LogP10.18
Rot. Bonds28

About N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine

N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine (PubChem CID 87174254) has the molecular formula C32H63NO and a molecular weight of 477.86 g/mol. Its IUPAC name is N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
PubChem CID87174254
Molecular FormulaC32H63NO
Molecular Weight477.86 g/mol
Exact Mass477.49
IUPAC NameN-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCNC
InChIInChI=1S/C32H63NO/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-30-34-31-32(28-29-33-3)27-25-23-21-11-9-7-5-2/h12-13,15-16,32-33H,4-11,14,17-31H2,1-3H3/b13-12-,16-15-
InChIKeyKHVMMBHYMLAUDX-QGLGPCELSA-N
XLogP10.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The IUPAC name of N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine (CID 87174254) is N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine.
What is the SMILES notation for N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The canonical SMILES for N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCNC.
What is the InChIKey of N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The InChIKey is KHVMMBHYMLAUDX-QGLGPCELSA-N. The full InChI is InChI=1S/C32H63NO/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-30-34-31-32(28-29-33-3)27-25-23-21-11-9-7-5-2/h12-13,15-16,32-33H,4-11,14,17-31H2,1-3H3/b13-12-,16-15-.
What are the key properties of N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine has a molecular weight of 477.86 g/mol, XLogP of 10.18, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine is sourced from PubChem (CID 87174254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).