(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol

C34H69NO2 — CID 139552164

IUPAC(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CO)NC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(32-36)35-34(37)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,33-37H,3-25,27,29-32H2,1-2H3/b28-26+/t33-,34?/m1/s1
InChIKeyYGZMKGBVQCDMMS-LEVIPRHBSA-N
MW523.93 g/mol
LogP10.38
Rot. Bonds31

About (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol

(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol (PubChem CID 139552164) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol.

Molecular Properties

Compound Name(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol
PubChem CID139552164
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Name(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/C[C@H](CO)NC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(32-36)35-34(37)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,33-37H,3-25,27,29-32H2,1-2H3/b28-26+/t33-,34?/m1/s1
InChIKeyYGZMKGBVQCDMMS-LEVIPRHBSA-N
XLogP10.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
CID 143858810
(E,10S)-henicos-7-en-10-ol
CID 14607531
octadec-9-ene-1,2-diol
CID 139720566
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E)-heptadec-9-ene-6,7-diol
CID 173310595
(E)-dec-4-ene-1,2-diol
CID 13288576
octacos-21-en-10-ol
CID 163011476
(Z)-octacos-19-ene-10,11-diol
CID 87651448
1-hydroxyheptadec-8-enylcarbamic acid
CID 154491976
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
(E)-heptadec-7-en-5-ol
CID 122442571

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol?
The IUPAC name of (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol (CID 139552164) is (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol.
What is the SMILES notation for (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol?
The canonical SMILES for (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol is CCCCCCCCCCCCC/C=C/C[C@H](CO)NC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol?
The InChIKey is YGZMKGBVQCDMMS-LEVIPRHBSA-N. The full InChI is InChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(32-36)35-34(37)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,33-37H,3-25,27,29-32H2,1-2H3/b28-26+/t33-,34?/m1/s1.
What are the key properties of (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol?
(E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol has a molecular weight of 523.93 g/mol, XLogP of 10.38, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(1-hydroxyhexadecylamino)octadec-4-en-1-ol is sourced from PubChem (CID 139552164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).