benzoic acid;dibutylcarbamic acid

C16H25NO4 — CID 160812669

IUPACbenzoic acid;dibutylcarbamic acid
SMILESCCCCN(CCCC)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C9H19NO2.C7H6O2/c1-3-5-7-10(9(11)12)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-8H2,1-2H3,(H,11,12);1-5H,(H,8,9)
InChIKeySEMSAGFXDMCMRQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.95
Rot. Bonds7

About benzoic acid;dibutylcarbamic acid

benzoic acid;dibutylcarbamic acid (PubChem CID 160812669) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is benzoic acid;dibutylcarbamic acid.

Molecular Properties

Compound Namebenzoic acid;dibutylcarbamic acid
PubChem CID160812669
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namebenzoic acid;dibutylcarbamic acid
SMILESCCCCN(CCCC)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C9H19NO2.C7H6O2/c1-3-5-7-10(9(11)12)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-8H2,1-2H3,(H,11,12);1-5H,(H,8,9)
InChIKeySEMSAGFXDMCMRQ-UHFFFAOYSA-N
XLogP3.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Methanaminium, N,N,N-trimethyl-, 1,2-benzenedicarboxylate (1:1)
CID 12892904
Tetrabutylammonium Benzoate
CID 10981353
Tetraethylammonium benzoate
CID 85637
4-[2-[(2R)-2-[(1E,3Z)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44442331
4-(2-((R)-2-(4-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 9975502
4-(2-((R)-2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 10089562
4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10247632
(R)-4-(2-(2-(4-methylpenta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 10448293
3-(3-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 11337781
1-Hexanaminium, N,N,N-trihexyl-, benzoate (1:1)
CID 85419
2-(((2-Ethylhexyl)methylamino)carbonyl)benzoic acid
CID 15800895
4-[(Dimethylamino)methyl]benzoic acid
CID 826319

Frequently Asked Questions

What is the IUPAC name of benzoic acid;dibutylcarbamic acid?
The IUPAC name of benzoic acid;dibutylcarbamic acid (CID 160812669) is benzoic acid;dibutylcarbamic acid.
What is the SMILES notation for benzoic acid;dibutylcarbamic acid?
The canonical SMILES for benzoic acid;dibutylcarbamic acid is CCCCN(CCCC)C(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;dibutylcarbamic acid?
The InChIKey is SEMSAGFXDMCMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C7H6O2/c1-3-5-7-10(9(11)12)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-8H2,1-2H3,(H,11,12);1-5H,(H,8,9).
What are the key properties of benzoic acid;dibutylcarbamic acid?
benzoic acid;dibutylcarbamic acid has a molecular weight of 295.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;dibutylcarbamic acid is sourced from PubChem (CID 160812669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).