ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate

C40H56N2O11 — CID 131710146

IUPACethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
SMILESC=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.CCN.CCN.O
InChIInChI=1S/2C18H20O5.2C2H7N.H2O/c2*1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;2*1-2-3;/h2*4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,20,21);2*2-3H2,1H3;1H2
InChIKeyRTJFFDQIJXAHRN-UHFFFAOYSA-N
MW740.89 g/mol
LogP6.39
Rot. Bonds14

About ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate

ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate (PubChem CID 131710146) has the molecular formula C40H56N2O11 and a molecular weight of 740.89 g/mol. Its IUPAC name is ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate.

Molecular Properties

Compound Nameethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
PubChem CID131710146
Molecular FormulaC40H56N2O11
Molecular Weight740.89 g/mol
Exact Mass740.39
IUPAC Nameethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
SMILESC=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.CCN.CCN.O
InChIInChI=1S/2C18H20O5.2C2H7N.H2O/c2*1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;2*1-2-3;/h2*4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,20,21);2*2-3H2,1H3;1H2
InChIKeyRTJFFDQIJXAHRN-UHFFFAOYSA-N
XLogP6.39
TPSA237.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
CID 21392603
5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate
CID 131709958
sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate
CID 131710143
1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
CID 54849551
2-(3-methylbutoxy)-1-prop-2-enyl-4-propoxybenzene
CID 24770649
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
2-(3-methylbutoxy)-4-prop-2-enylphenol
CID 24770349
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
4-(3-methylbutoxy)-2-prop-2-enylphenol
CID 24770421
2-(3-methylbutoxy)-1-prop-2-enyl-3-propoxybenzene
CID 24770494
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288

Frequently Asked Questions

What is the IUPAC name of ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate?
The IUPAC name of ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate (CID 131710146) is ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate.
What is the SMILES notation for ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate?
The canonical SMILES for ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate is C=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(C(=O)O)oc12.CCN.CCN.O.
What is the InChIKey of ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate?
The InChIKey is RTJFFDQIJXAHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20O5.2C2H7N.H2O/c2*1-4-5-12-6-7-14(22-9-8-11(2)3)16-13(19)10-15(18(20)21)23-17(12)16;2*1-2-3;/h2*4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,20,21);2*2-3H2,1H3;1H2.
What are the key properties of ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate?
ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate has a molecular weight of 740.89 g/mol, XLogP of 6.39, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate is sourced from PubChem (CID 131710146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).