ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate

C18H30O6 — CID 22894432

IUPACethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OCCCCOC(C)C(=C)C(=O)OCC
InChIInChI=1S/C18H30O6/c1-7-21-17(19)13(3)15(5)23-11-9-10-12-24-16(6)14(4)18(20)22-8-2/h15-16H,3-4,7-12H2,1-2,5-6H3
InChIKeyRLUBXCYCNMWIRZ-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.82
Rot. Bonds13

About ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate

ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate (PubChem CID 22894432) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
PubChem CID22894432
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nameethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OCCCCOC(C)C(=C)C(=O)OCC
InChIInChI=1S/C18H30O6/c1-7-21-17(19)13(3)15(5)23-11-9-10-12-24-16(6)14(4)18(20)22-8-2/h15-16H,3-4,7-12H2,1-2,5-6H3
InChIKeyRLUBXCYCNMWIRZ-UHFFFAOYSA-N
XLogP2.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-nonoxypropanoate
CID 88680880
ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
CID 20536722
2-pentoxypropanamide
CID 62900296
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
CID 10355245
ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
CID 11139294
ethyl 2-(2-butoxypropoxymethyl)prop-2-enoate
CID 139854890
3-pentoxybutan-2-one
CID 43801294
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate?
The IUPAC name of ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate (CID 22894432) is ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OCCCCOC(C)C(=C)C(=O)OCC.
What is the InChIKey of ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate?
The InChIKey is RLUBXCYCNMWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-7-21-17(19)13(3)15(5)23-11-9-10-12-24-16(6)14(4)18(20)22-8-2/h15-16H,3-4,7-12H2,1-2,5-6H3.
What are the key properties of ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate?
ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate has a molecular weight of 342.43 g/mol, XLogP of 2.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate is sourced from PubChem (CID 22894432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).