benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid

C19H27NO4 — CID 173401688

IUPACbenzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid
SMILESC=C(C(=O)O)C1CC1.NC1CCCCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N.C6H8O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(6(7)8)5-2-3-5/h1-5H,(H,8,9);6H,1-5,7H2;5H,1-3H2,(H,7,8)
InChIKeyLGVROCHYXXAGQT-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.70
Rot. Bonds3

About benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid

benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid (PubChem CID 173401688) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid.

Molecular Properties

Compound Namebenzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid
PubChem CID173401688
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid
SMILESC=C(C(=O)O)C1CC1.NC1CCCCC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N.C6H8O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(6(7)8)5-2-3-5/h1-5H,(H,8,9);6H,1-5,7H2;5H,1-3H2,(H,7,8)
InChIKeyLGVROCHYXXAGQT-UHFFFAOYSA-N
XLogP3.70
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173025744
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CID 173455023
benzoic acid;methylcyclopentane
CID 68907828
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
cyclohexanamine;2-phenylacetic acid
CID 70192288
benzoic acid;methoxymethylcyclohexane
CID 175415905
cyclohexanamine;diphenylmethanediamine
CID 175293358
benzoic acid;ethene
CID 160765727
N-cyclohexylcyclohexanamine;2-cyclopropylprop-2-enoic acid;nitrous acid
CID 173401529

Frequently Asked Questions

What is the IUPAC name of benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid?
The IUPAC name of benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid (CID 173401688) is benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid.
What is the SMILES notation for benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid?
The canonical SMILES for benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid is C=C(C(=O)O)C1CC1.NC1CCCCC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid?
The InChIKey is LGVROCHYXXAGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13N.C6H8O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-4(6(7)8)5-2-3-5/h1-5H,(H,8,9);6H,1-5,7H2;5H,1-3H2,(H,7,8).
What are the key properties of benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid?
benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;cyclohexanamine;2-cyclopropylprop-2-enoic acid is sourced from PubChem (CID 173401688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).