1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate

C14H22O5 — CID 139903653

IUPAC1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCCCOC(=O)/C(C)=C\C(=O)OCC(C)=O
InChIInChI=1S/C14H22O5/c1-4-5-6-7-8-18-14(17)11(2)9-13(16)19-10-12(3)15/h9H,4-8,10H2,1-3H3/b11-9-
InChIKeyLXAYXARVKUYVNH-LUAWRHEFSA-N
MW270.32 g/mol
LogP2.19
Rot. Bonds9

About 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate

1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate (PubChem CID 139903653) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
PubChem CID139903653
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCCCOC(=O)/C(C)=C\C(=O)OCC(C)=O
InChIInChI=1S/C14H22O5/c1-4-5-6-7-8-18-14(17)11(2)9-13(16)19-10-12(3)15/h9H,4-8,10H2,1-3H3/b11-9-
InChIKeyLXAYXARVKUYVNH-LUAWRHEFSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
undecyl (E)-2-methylbut-2-enoate
CID 91701896
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
CID 139903694
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate (CID 139903653) is 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate is CCCCCCOC(=O)/C(C)=C\C(=O)OCC(C)=O.
What is the InChIKey of 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
The InChIKey is LXAYXARVKUYVNH-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-5-6-7-8-18-14(17)11(2)9-13(16)19-10-12(3)15/h9H,4-8,10H2,1-3H3/b11-9-.
What are the key properties of 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate?
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate has a molecular weight of 270.32 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).