2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid

C28H48O11 — CID 162138519

IUPAC2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid
SMILESC=C(C)C(=O)OCCOCCCC.C=C(CC(=O)O)C(=O)OCCOCC.C=CC(=O)OCCOCCCC
InChIInChI=1S/C10H18O3.C9H14O5.C9H16O3/c1-4-5-6-12-7-8-13-10(11)9(2)3;1-3-13-4-5-14-9(12)7(2)6-8(10)11;1-3-5-6-11-7-8-12-9(10)4-2/h2,4-8H2,1,3H3;2-6H2,1H3,(H,10,11);4H,2-3,5-8H2,1H3
InChIKeyZJPRPSCKXZDCMZ-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.05
Rot. Bonds21

About 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid

2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid (PubChem CID 162138519) has the molecular formula C28H48O11 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid
PubChem CID162138519
Molecular FormulaC28H48O11
Molecular Weight560.68 g/mol
Exact Mass560.32
IUPAC Name2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid
SMILESC=C(C)C(=O)OCCOCCCC.C=C(CC(=O)O)C(=O)OCCOCC.C=CC(=O)OCCOCCCC
InChIInChI=1S/C10H18O3.C9H14O5.C9H16O3/c1-4-5-6-12-7-8-13-10(11)9(2)3;1-3-13-4-5-14-9(12)7(2)6-8(10)11;1-3-5-6-11-7-8-12-9(10)4-2/h2,4-8H2,1,3H3;2-6H2,1H3,(H,10,11);4H,2-3,5-8H2,1H3
InChIKeyZJPRPSCKXZDCMZ-UHFFFAOYSA-N
XLogP4.05
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
2-(2-ethoxyethoxy)ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 87934107
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
3-butoxycarbonylbut-3-enoic acid;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 87986759
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;nonyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 160761810
2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 88597701
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-(2-methoxyethoxy)ethyl 2-methylprop-2-enoate;2-(2-methoxyethoxy)ethyl prop-2-enoate
CID 87967520
2-(2-ethoxyethoxy)ethyl prop-2-enoate;pentyl prop-2-enoate
CID 174792741

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid?
The IUPAC name of 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid (CID 162138519) is 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid is C=C(C)C(=O)OCCOCCCC.C=C(CC(=O)O)C(=O)OCCOCC.C=CC(=O)OCCOCCCC.
What is the InChIKey of 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid?
The InChIKey is ZJPRPSCKXZDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C9H14O5.C9H16O3/c1-4-5-6-12-7-8-13-10(11)9(2)3;1-3-13-4-5-14-9(12)7(2)6-8(10)11;1-3-5-6-11-7-8-12-9(10)4-2/h2,4-8H2,1,3H3;2-6H2,1H3,(H,10,11);4H,2-3,5-8H2,1H3.
What are the key properties of 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid?
2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid has a molecular weight of 560.68 g/mol, XLogP of 4.05, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-methylprop-2-enoate;2-butoxyethyl prop-2-enoate;3-(2-ethoxyethoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 162138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).