hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate

C38H77NO3 — CID 163385039

IUPAChexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate
SMILESCCCCCCCCCCCCC/C=C/[C@H](CCC)OC=O.CCCCCCCCCCCCCCCC=O.CNC
InChIInChI=1S/C20H38O2.C16H32O.C2H7N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(17-4-2)22-19-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-2/h16,18-20H,3-15,17H2,1-2H3;16H,2-15H2,1H3;3H,1-2H3/b18-16+;;/t20-;;/m0../s1
InChIKeyRLVZVGANLJRXGO-GVWJYTFFSA-N
MW596.04 g/mol
LogP12.09
Rot. Bonds31

About hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate

hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate (PubChem CID 163385039) has the molecular formula C38H77NO3 and a molecular weight of 596.04 g/mol. Its IUPAC name is hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate.

Molecular Properties

Compound Namehexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate
PubChem CID163385039
Molecular FormulaC38H77NO3
Molecular Weight596.04 g/mol
Exact Mass595.59
IUPAC Namehexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate
SMILESCCCCCCCCCCCCC/C=C/[C@H](CCC)OC=O.CCCCCCCCCCCCCCCC=O.CNC
InChIInChI=1S/C20H38O2.C16H32O.C2H7N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(17-4-2)22-19-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-2/h16,18-20H,3-15,17H2,1-2H3;16H,2-15H2,1H3;3H,1-2H3/b18-16+;;/t20-;;/m0../s1
InChIKeyRLVZVGANLJRXGO-GVWJYTFFSA-N
XLogP12.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-aminooxyoctadec-4-en-3-yl] formate
CID 167092782
undeca-1,5-dien-4-yl formate
CID 173393596
11-nitrosooctadec-12-enal
CID 175313384
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octacos-19-enal
CID 25245229
ruthenium;tridecanal
CID 175429355

Frequently Asked Questions

What is the IUPAC name of hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate?
The IUPAC name of hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate (CID 163385039) is hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate.
What is the SMILES notation for hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate?
The canonical SMILES for hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate is CCCCCCCCCCCCC/C=C/[C@H](CCC)OC=O.CCCCCCCCCCCCCCCC=O.CNC.
What is the InChIKey of hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate?
The InChIKey is RLVZVGANLJRXGO-GVWJYTFFSA-N. The full InChI is InChI=1S/C20H38O2.C16H32O.C2H7N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(17-4-2)22-19-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-2/h16,18-20H,3-15,17H2,1-2H3;16H,2-15H2,1H3;3H,1-2H3/b18-16+;;/t20-;;/m0../s1.
What are the key properties of hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate?
hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate has a molecular weight of 596.04 g/mol, XLogP of 12.09, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanal;N-methylmethanamine;[(E,4S)-nonadec-5-en-4-yl] formate is sourced from PubChem (CID 163385039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).