hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate

C20H32O6 — CID 174881734

IUPAChexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.CC=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2.C8H10O4/c1-4-7-8-9-10-14-12(13)11(5-2)6-3;1-5(2)7(9)12-6(3)8(10)11-4/h5H,4,6-10H2,1-3H3;1,3H2,2,4H3
InChIKeyDCYPOCHJYFIWSO-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.26
Rot. Bonds10

About hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate

hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate (PubChem CID 174881734) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
PubChem CID174881734
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namehexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.CC=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2.C8H10O4/c1-4-7-8-9-10-14-12(13)11(5-2)6-3;1-5(2)7(9)12-6(3)8(10)11-4/h5H,4,6-10H2,1-3H3;1,3H2,2,4H3
InChIKeyDCYPOCHJYFIWSO-UHFFFAOYSA-N
XLogP4.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate (CID 174881734) is hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(=C)C(=O)OC.CC=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is DCYPOCHJYFIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C8H10O4/c1-4-7-8-9-10-14-12(13)11(5-2)6-3;1-5(2)7(9)12-6(3)8(10)11-4/h5H,4,6-10H2,1-3H3;1,3H2,2,4H3.
What are the key properties of hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate?
hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 174881734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).