ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione

C23H43NO9 — CID 157111497

IUPACethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione
SMILESC=C(C)C(=O)OC.C=CC(=O)OC.CC.CC.CC(=O)CC(C)=O.COC(=O)NCC(C)=O
InChIInChI=1S/C5H9NO3.2C5H8O2.C4H6O2.2C2H6/c1-4(7)3-6-5(8)9-2;1-4(6)3-5(2)7;1-4(2)5(6)7-3;1-3-4(5)6-2;2*1-2/h3H2,1-2H3,(H,6,8);3H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;2*1-2H3
InChIKeyAGXDDAXKTQRYJT-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.62
Rot. Bonds6

About ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione

ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione (PubChem CID 157111497) has the molecular formula C23H43NO9 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione.

Molecular Properties

Compound Nameethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione
PubChem CID157111497
Molecular FormulaC23H43NO9
Molecular Weight477.60 g/mol
Exact Mass477.29
IUPAC Nameethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione
SMILESC=C(C)C(=O)OC.C=CC(=O)OC.CC.CC.CC(=O)CC(C)=O.COC(=O)NCC(C)=O
InChIInChI=1S/C5H9NO3.2C5H8O2.C4H6O2.2C2H6/c1-4(7)3-6-5(8)9-2;1-4(6)3-5(2)7;1-4(2)5(6)7-3;1-3-4(5)6-2;2*1-2/h3H2,1-2H3,(H,6,8);3H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;2*1-2H3
InChIKeyAGXDDAXKTQRYJT-UHFFFAOYSA-N
XLogP3.62
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
N-(hydroxymethyl)-2-methylprop-2-enamide;methyl prop-2-enoate
CID 158189106
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174301392
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
CID 86748634
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione?
The IUPAC name of ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione (CID 157111497) is ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione.
What is the SMILES notation for ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione?
The canonical SMILES for ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione is C=C(C)C(=O)OC.C=CC(=O)OC.CC.CC.CC(=O)CC(C)=O.COC(=O)NCC(C)=O.
What is the InChIKey of ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione?
The InChIKey is AGXDDAXKTQRYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.2C5H8O2.C4H6O2.2C2H6/c1-4(7)3-6-5(8)9-2;1-4(6)3-5(2)7;1-4(2)5(6)7-3;1-3-4(5)6-2;2*1-2/h3H2,1-2H3,(H,6,8);3H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione?
ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione has a molecular weight of 477.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methylprop-2-enoate;methyl N-(2-oxopropyl)carbamate;methyl prop-2-enoate;pentane-2,4-dione is sourced from PubChem (CID 157111497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).