3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid

C21H37NO8 — CID 175297371

IUPAC3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid
SMILESC1COCCN1.C=C(C)C(=O)O.C=CC(=O)O.CCC(O)CC1CCCCOC1=O
InChIInChI=1S/C10H18O3.C4H9NO.C4H6O2.C3H4O2/c1-2-9(11)7-8-5-3-4-6-13-10(8)12;1-3-6-4-2-5-1;1-3(2)4(5)6;1-2-3(4)5/h8-9,11H,2-7H2,1H3;5H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyWTCUENHXWPJKGM-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.00
Rot. Bonds5

About 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid

3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid (PubChem CID 175297371) has the molecular formula C21H37NO8 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid
PubChem CID175297371
Molecular FormulaC21H37NO8
Molecular Weight431.53 g/mol
Exact Mass431.25
IUPAC Name3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid
SMILESC1COCCN1.C=C(C)C(=O)O.C=CC(=O)O.CCC(O)CC1CCCCOC1=O
InChIInChI=1S/C10H18O3.C4H9NO.C4H6O2.C3H4O2/c1-2-9(11)7-8-5-3-4-6-13-10(8)12;1-3-6-4-2-5-1;1-3(2)4(5)6;1-2-3(4)5/h8-9,11H,2-7H2,1H3;5H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyWTCUENHXWPJKGM-UHFFFAOYSA-N
XLogP2.00
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid?
The IUPAC name of 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid (CID 175297371) is 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid.
What is the SMILES notation for 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid?
The canonical SMILES for 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid is C1COCCN1.C=C(C)C(=O)O.C=CC(=O)O.CCC(O)CC1CCCCOC1=O.
What is the InChIKey of 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid?
The InChIKey is WTCUENHXWPJKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C4H9NO.C4H6O2.C3H4O2/c1-2-9(11)7-8-5-3-4-6-13-10(8)12;1-3-6-4-2-5-1;1-3(2)4(5)6;1-2-3(4)5/h8-9,11H,2-7H2,1H3;5H,1-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid?
3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid has a molecular weight of 431.53 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutyl)oxepan-2-one;2-methylprop-2-enoic acid;morpholine;prop-2-enoic acid is sourced from PubChem (CID 175297371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).