(3S,5S)-2-amino-2-methyloctadecane-3,5-diol

C19H41NO2 — CID 70688118

IUPAC(3S,5S)-2-amino-2-methyloctadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)N
InChIInChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)16-18(22)19(2,3)20/h17-18,21-22H,4-16,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyQRSFXKZOMVHRND-ROUUACIJSA-N
MW315.54 g/mol
LogP4.54
Rot. Bonds15

About (3S,5S)-2-amino-2-methyloctadecane-3,5-diol

(3S,5S)-2-amino-2-methyloctadecane-3,5-diol (PubChem CID 70688118) has the molecular formula C19H41NO2 and a molecular weight of 315.54 g/mol. Its IUPAC name is (3S,5S)-2-amino-2-methyloctadecane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-2-amino-2-methyloctadecane-3,5-diol
PubChem CID70688118
Molecular FormulaC19H41NO2
Molecular Weight315.54 g/mol
Exact Mass315.31
IUPAC Name(3S,5S)-2-amino-2-methyloctadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)N
InChIInChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)16-18(22)19(2,3)20/h17-18,21-22H,4-16,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyQRSFXKZOMVHRND-ROUUACIJSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
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 (3S,5S)-2-amino-2-methyloctadecane-3,5-diol?
The IUPAC name of (3S,5S)-2-amino-2-methyloctadecane-3,5-diol (CID 70688118) is (3S,5S)-2-amino-2-methyloctadecane-3,5-diol.
What is the SMILES notation for (3S,5S)-2-amino-2-methyloctadecane-3,5-diol?
The canonical SMILES for (3S,5S)-2-amino-2-methyloctadecane-3,5-diol is CCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)N.
What is the InChIKey of (3S,5S)-2-amino-2-methyloctadecane-3,5-diol?
The InChIKey is QRSFXKZOMVHRND-ROUUACIJSA-N. The full InChI is InChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(21)16-18(22)19(2,3)20/h17-18,21-22H,4-16,20H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-2-amino-2-methyloctadecane-3,5-diol?
(3S,5S)-2-amino-2-methyloctadecane-3,5-diol has a molecular weight of 315.54 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-amino-2-methyloctadecane-3,5-diol is sourced from PubChem (CID 70688118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).