2-butoxycarbonylbenzoic acid;phenol

C18H20O5 — CID 159812371

IUPAC2-butoxycarbonylbenzoic acid;phenol
SMILESCCCCOC(=O)c1ccccc1C(=O)O.Oc1ccccc1
InChIInChI=1S/C12H14O4.C6H6O/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;7-6-4-2-1-3-5-6/h4-7H,2-3,8H2,1H3,(H,13,14);1-5,7H
InChIKeyNLEOCAXVAYPLAN-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.73
Rot. Bonds5

About 2-butoxycarbonylbenzoic acid;phenol

2-butoxycarbonylbenzoic acid;phenol (PubChem CID 159812371) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-butoxycarbonylbenzoic acid;phenol.

Molecular Properties

Compound Name2-butoxycarbonylbenzoic acid;phenol
PubChem CID159812371
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-butoxycarbonylbenzoic acid;phenol
SMILESCCCCOC(=O)c1ccccc1C(=O)O.Oc1ccccc1
InChIInChI=1S/C12H14O4.C6H6O/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;7-6-4-2-1-3-5-6/h4-7H,2-3,8H2,1H3,(H,13,14);1-5,7H
InChIKeyNLEOCAXVAYPLAN-UHFFFAOYSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.73
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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Related Compounds

2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
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sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
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CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
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benzene;ditridecyl benzene-1,2-dicarboxylate
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bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
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docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzoic acid;phenol?
The IUPAC name of 2-butoxycarbonylbenzoic acid;phenol (CID 159812371) is 2-butoxycarbonylbenzoic acid;phenol.
What is the SMILES notation for 2-butoxycarbonylbenzoic acid;phenol?
The canonical SMILES for 2-butoxycarbonylbenzoic acid;phenol is CCCCOC(=O)c1ccccc1C(=O)O.Oc1ccccc1.
What is the InChIKey of 2-butoxycarbonylbenzoic acid;phenol?
The InChIKey is NLEOCAXVAYPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C6H6O/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;7-6-4-2-1-3-5-6/h4-7H,2-3,8H2,1H3,(H,13,14);1-5,7H.
What are the key properties of 2-butoxycarbonylbenzoic acid;phenol?
2-butoxycarbonylbenzoic acid;phenol has a molecular weight of 316.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzoic acid;phenol is sourced from PubChem (CID 159812371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).