17-aminohexatriacont-27-ene-16,18-diol

C36H73NO2 — CID 123784672

IUPAC17-aminohexatriacont-27-ene-16,18-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)C(N)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(39)36(37)34(38)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34-36,38-39H,3-16,19-33,37H2,1-2H3
InChIKeyXHHNIRYMNWZAOU-UHFFFAOYSA-N
MW551.99 g/mol
LogP10.94
Rot. Bonds32

About 17-aminohexatriacont-27-ene-16,18-diol

17-aminohexatriacont-27-ene-16,18-diol (PubChem CID 123784672) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is 17-aminohexatriacont-27-ene-16,18-diol.

Molecular Properties

Compound Name17-aminohexatriacont-27-ene-16,18-diol
PubChem CID123784672
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC Name17-aminohexatriacont-27-ene-16,18-diol
SMILESCCCCCCCCC=CCCCCCCCCC(O)C(N)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(39)36(37)34(38)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34-36,38-39H,3-16,19-33,37H2,1-2H3
InChIKeyXHHNIRYMNWZAOU-UHFFFAOYSA-N
XLogP10.94
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-octacos-19-ene-10,11-diol
CID 87651448
(2S,3R)-2-aminooctadec-14-en-3-ol
CID 171149144
heptatriaconta-6,28-dien-19-amine
CID 123539967
(E)-heptadec-9-ene-6,7-diol
CID 173310595
octacos-21-en-10-ol
CID 163011476
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(Z)-henicos-12-en-2-ol
CID 141141779
icos-9-en-2-ol
CID 91416664
heptadec-9-en-2-ol
CID 54154410

Frequently Asked Questions

What is the IUPAC name of 17-aminohexatriacont-27-ene-16,18-diol?
The IUPAC name of 17-aminohexatriacont-27-ene-16,18-diol (CID 123784672) is 17-aminohexatriacont-27-ene-16,18-diol.
What is the SMILES notation for 17-aminohexatriacont-27-ene-16,18-diol?
The canonical SMILES for 17-aminohexatriacont-27-ene-16,18-diol is CCCCCCCCC=CCCCCCCCCC(O)C(N)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17-aminohexatriacont-27-ene-16,18-diol?
The InChIKey is XHHNIRYMNWZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(39)36(37)34(38)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34-36,38-39H,3-16,19-33,37H2,1-2H3.
What are the key properties of 17-aminohexatriacont-27-ene-16,18-diol?
17-aminohexatriacont-27-ene-16,18-diol has a molecular weight of 551.99 g/mol, XLogP of 10.94, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-aminohexatriacont-27-ene-16,18-diol is sourced from PubChem (CID 123784672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).