1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol

C38H77NO2 — CID 174306064

IUPAC1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol
SMILESC=C(CCCCCCCCCCCCCCCCC)NC(COC)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO2/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-36(3)39-37(35-41-4)38(40)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h37-40H,3,5-35H2,1-2,4H3
InChIKeyWIFOGXKLBSKTOU-UHFFFAOYSA-N
MW580.04 g/mol
LogP12.21
Rot. Bonds35

About 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol

1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol (PubChem CID 174306064) has the molecular formula C38H77NO2 and a molecular weight of 580.04 g/mol. Its IUPAC name is 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol.

Molecular Properties

Compound Name1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol
PubChem CID174306064
Molecular FormulaC38H77NO2
Molecular Weight580.04 g/mol
Exact Mass579.60
IUPAC Name1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol
SMILESC=C(CCCCCCCCCCCCCCCCC)NC(COC)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO2/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-36(3)39-37(35-41-4)38(40)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h37-40H,3,5-35H2,1-2,4H3
InChIKeyWIFOGXKLBSKTOU-UHFFFAOYSA-N
XLogP12.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol?
The IUPAC name of 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol (CID 174306064) is 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol.
What is the SMILES notation for 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol?
The canonical SMILES for 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol is C=C(CCCCCCCCCCCCCCCCC)NC(COC)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol?
The InChIKey is WIFOGXKLBSKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO2/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-36(3)39-37(35-41-4)38(40)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h37-40H,3,5-35H2,1-2,4H3.
What are the key properties of 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol?
1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol has a molecular weight of 580.04 g/mol, XLogP of 12.21, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(nonadec-1-en-2-ylamino)octadecan-3-ol is sourced from PubChem (CID 174306064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).