CID 158946872

C17H32NaO3 — CID 158946872

IUPAC—
SMILESCCCCCCCCCCCCC(C)OC(=O)C1CO1.[Na]
InChIInChI=1S/C17H32O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)20-17(18)16-14-19-16;/h15-16H,3-14H2,1-2H3;
InChIKeyJKXVRMYESNKCAQ-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.25
Rot. Bonds13

About CID 158946872

CID 158946872 (PubChem CID 158946872) has the molecular formula C17H32NaO3 and a molecular weight of 307.43 g/mol.

Molecular Properties

Compound NameCID 158946872
PubChem CID158946872
Molecular FormulaC17H32NaO3
Molecular Weight307.43 g/mol
Exact Mass307.22
IUPAC Name—
SMILESCCCCCCCCCCCCC(C)OC(=O)C1CO1.[Na]
InChIInChI=1S/C17H32O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)20-17(18)16-14-19-16;/h15-16H,3-14H2,1-2H3;
InChIKeyJKXVRMYESNKCAQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

undecan-2-yl oxane-4-carboxylate
CID 177226416
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
[(3R)-9-methyldecan-3-yl] oxirane-2-carboxylate
CID 175193809
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
hexyl oxirane-2-carboxylate
CID 57150348
octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714614
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of CID 158946872?
The IUPAC name of CID 158946872 (CID 158946872) is not available.
What is the SMILES notation for CID 158946872?
The canonical SMILES for CID 158946872 is CCCCCCCCCCCCC(C)OC(=O)C1CO1.[Na].
What is the InChIKey of CID 158946872?
The InChIKey is JKXVRMYESNKCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)20-17(18)16-14-19-16;/h15-16H,3-14H2,1-2H3;.
What are the key properties of CID 158946872?
CID 158946872 has a molecular weight of 307.43 g/mol, XLogP of 4.25, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158946872 is sourced from PubChem (CID 158946872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).