CID 67123136

C18H18NaO3 — CID 67123136

IUPAC—
SMILESCC(C)COC(=O)c1cccc2c1Cc1ccccc1O2.[Na]
InChIInChI=1S/C18H18O3.Na/c1-12(2)11-20-18(19)14-7-5-9-17-15(14)10-13-6-3-4-8-16(13)21-17;/h3-9,12H,10-11H2,1-2H3;
InChIKeyHTETZYNHELWZGE-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.82
Rot. Bonds3

About CID 67123136

CID 67123136 (PubChem CID 67123136) has the molecular formula C18H18NaO3 and a molecular weight of 305.33 g/mol.

Molecular Properties

Compound NameCID 67123136
PubChem CID67123136
Molecular FormulaC18H18NaO3
Molecular Weight305.33 g/mol
Exact Mass305.12
IUPAC Name—
SMILESCC(C)COC(=O)c1cccc2c1Cc1ccccc1O2.[Na]
InChIInChI=1S/C18H18O3.Na/c1-12(2)11-20-18(19)14-7-5-9-17-15(14)10-13-6-3-4-8-16(13)21-17;/h3-9,12H,10-11H2,1-2H3;
InChIKeyHTETZYNHELWZGE-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 9H-xanthene-1-carboxylate
CID 53405461
CID 67605368
CID 67605368
methyl 9H-xanthene-1-carboxylate
CID 66809757
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
neodymium(3+);tris(9H-xanthene-1-carboxylate)
CID 173018379
sodium;9H-xanthene-1-carboxylic acid;hydroxide
CID 67636026
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-(9H-xanthen-1-yloxy)benzoic acid
CID 175118326
bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
CID 154124105

Frequently Asked Questions

What is the IUPAC name of CID 67123136?
The IUPAC name of CID 67123136 (CID 67123136) is not available.
What is the SMILES notation for CID 67123136?
The canonical SMILES for CID 67123136 is CC(C)COC(=O)c1cccc2c1Cc1ccccc1O2.[Na].
What is the InChIKey of CID 67123136?
The InChIKey is HTETZYNHELWZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3.Na/c1-12(2)11-20-18(19)14-7-5-9-17-15(14)10-13-6-3-4-8-16(13)21-17;/h3-9,12H,10-11H2,1-2H3;.
What are the key properties of CID 67123136?
CID 67123136 has a molecular weight of 305.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67123136 is sourced from PubChem (CID 67123136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).