CID 172745992

C13H20NaO5 — CID 172745992

IUPAC—
SMILESCCCC(=O)Oc1ccccc1.OCC(O)CO.[Na]
InChIInChI=1S/C10H12O2.C3H8O3.Na/c1-2-6-10(11)12-9-7-4-3-5-8-9;4-1-3(6)2-5;/h3-5,7-8H,2,6H2,1H3;3-6H,1-2H2;
InChIKeyJSOURZIPLCMNCH-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.34
Rot. Bonds5

About CID 172745992

CID 172745992 (PubChem CID 172745992) has the molecular formula C13H20NaO5 and a molecular weight of 279.29 g/mol.

Molecular Properties

Compound NameCID 172745992
PubChem CID172745992
Molecular FormulaC13H20NaO5
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name—
SMILESCCCC(=O)Oc1ccccc1.OCC(O)CO.[Na]
InChIInChI=1S/C10H12O2.C3H8O3.Na/c1-2-6-10(11)12-9-7-4-3-5-8-9;4-1-3(6)2-5;/h3-5,7-8H,2,6H2,1H3;3-6H,1-2H2;
InChIKeyJSOURZIPLCMNCH-UHFFFAOYSA-N
XLogP0.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl butanoate
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alumane;phenyl butanoate
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CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
phenyl 4-hydroxyoctanoate
CID 174869154
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 2-butanoyloxybenzoate
CID 174960462
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of CID 172745992?
The IUPAC name of CID 172745992 (CID 172745992) is not available.
What is the SMILES notation for CID 172745992?
The canonical SMILES for CID 172745992 is CCCC(=O)Oc1ccccc1.OCC(O)CO.[Na].
What is the InChIKey of CID 172745992?
The InChIKey is JSOURZIPLCMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C3H8O3.Na/c1-2-6-10(11)12-9-7-4-3-5-8-9;4-1-3(6)2-5;/h3-5,7-8H,2,6H2,1H3;3-6H,1-2H2;.
What are the key properties of CID 172745992?
CID 172745992 has a molecular weight of 279.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172745992 is sourced from PubChem (CID 172745992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).