(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol

C19H39NO2 — CID 70685989

IUPAC(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C1(N)CC1
InChIInChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)16-18(22)19(20)14-15-19/h17-18,21-22H,2-16,20H2,1H3/t17-,18-/m0/s1
InChIKeyHHAZPFMBJXNAMQ-ROUUACIJSA-N
MW313.53 g/mol
LogP4.29
Rot. Bonds15

About (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol

(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol (PubChem CID 70685989) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol.

Molecular Properties

Compound Name(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol
PubChem CID70685989
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C1(N)CC1
InChIInChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)16-18(22)19(20)14-15-19/h17-18,21-22H,2-16,20H2,1H3/t17-,18-/m0/s1
InChIKeyHHAZPFMBJXNAMQ-ROUUACIJSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.29
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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Related Compounds

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CID 10693038
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CID 16752205
(5S,7R)-dodecane-5,7-diol
CID 12060471
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
nonacosane-7,20-diol
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icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol?
The IUPAC name of (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol (CID 70685989) is (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol.
What is the SMILES notation for (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol?
The canonical SMILES for (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol is CCCCCCCCCCCCC[C@H](O)C[C@H](O)C1(N)CC1.
What is the InChIKey of (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol?
The InChIKey is HHAZPFMBJXNAMQ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)16-18(22)19(20)14-15-19/h17-18,21-22H,2-16,20H2,1H3/t17-,18-/m0/s1.
What are the key properties of (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol?
(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol has a molecular weight of 313.53 g/mol, XLogP of 4.29, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol is sourced from PubChem (CID 70685989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).