(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol

C35H71NO — CID 121392197

IUPAC(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@H](C)[C@H](CO)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(33-37)34(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h29,31,34-37H,4-28,30,32-33H2,1-3H3/b31-29+/t34-,35-/m0/s1
InChIKeyYBYHQJSOSICBQT-ZWVRRZAVSA-N
MW521.96 g/mol
LogP11.31
Rot. Bonds31

About (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol

(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol (PubChem CID 121392197) has the molecular formula C35H71NO and a molecular weight of 521.96 g/mol. Its IUPAC name is (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol
PubChem CID121392197
Molecular FormulaC35H71NO
Molecular Weight521.96 g/mol
Exact Mass521.55
IUPAC Name(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@H](C)[C@H](CO)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(33-37)34(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h29,31,34-37H,4-28,30,32-33H2,1-3H3/b31-29+/t34-,35-/m0/s1
InChIKeyYBYHQJSOSICBQT-ZWVRRZAVSA-N
XLogP11.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 511.31
H-Bond Donors ≤ 52
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 (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol?
The IUPAC name of (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol (CID 121392197) is (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol.
What is the SMILES notation for (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol?
The canonical SMILES for (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol is CCCCCCCCCCCCC/C=C/[C@H](C)[C@H](CO)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol?
The InChIKey is YBYHQJSOSICBQT-ZWVRRZAVSA-N. The full InChI is InChI=1S/C35H71NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-35(33-37)34(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h29,31,34-37H,4-28,30,32-33H2,1-3H3/b31-29+/t34-,35-/m0/s1.
What are the key properties of (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol?
(E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol has a molecular weight of 521.96 g/mol, XLogP of 11.31, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(hexadecylamino)-3-methyloctadec-4-en-1-ol is sourced from PubChem (CID 121392197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).