CID 144774612

C20H31NO3 — CID 144774612

IUPAC—
SMILESC[C@]12OC(=O)[C@@H](CNCCO)[C@@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@@H]12
InChIInChI=1S/C20H31NO3/c1-18-14(13(17(23)24-18)12-21-10-11-22)2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)18/h13-16,21-22H,2-12H2,1H3/t13-,14-,15+,16-,18-/m0/s1
InChIKeyZYXBSBAOPYNLOI-RPUYLAQPSA-N
MW333.47 g/mol
LogP2.50
Rot. Bonds4

About CID 144774612

CID 144774612 (PubChem CID 144774612) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol.

Molecular Properties

Compound NameCID 144774612
PubChem CID144774612
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name—
SMILESC[C@]12OC(=O)[C@@H](CNCCO)[C@@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@@H]12
InChIInChI=1S/C20H31NO3/c1-18-14(13(17(23)24-18)12-21-10-11-22)2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)18/h13-16,21-22H,2-12H2,1H3/t13-,14-,15+,16-,18-/m0/s1
InChIKeyZYXBSBAOPYNLOI-RPUYLAQPSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 CID 144774612?
The IUPAC name of CID 144774612 (CID 144774612) is not available.
What is the SMILES notation for CID 144774612?
The canonical SMILES for CID 144774612 is C[C@]12OC(=O)[C@@H](CNCCO)[C@@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@@H]12.
What is the InChIKey of CID 144774612?
The InChIKey is ZYXBSBAOPYNLOI-RPUYLAQPSA-N. The full InChI is InChI=1S/C20H31NO3/c1-18-14(13(17(23)24-18)12-21-10-11-22)2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)18/h13-16,21-22H,2-12H2,1H3/t13-,14-,15+,16-,18-/m0/s1.
What are the key properties of CID 144774612?
CID 144774612 has a molecular weight of 333.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144774612 is sourced from PubChem (CID 144774612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).