4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate

C20H34O6 — CID 139903694

IUPAC4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
SMILESCCCCCCOC(=O)/C(C)=C\C(=O)OC(C)C(=O)OCCCCCC
InChIInChI=1S/C20H34O6/c1-5-7-9-11-13-24-19(22)16(3)15-18(21)26-17(4)20(23)25-14-12-10-8-6-2/h15,17H,5-14H2,1-4H3/b16-15-
InChIKeyCAAGWZJBMOQNMM-NXVVXOECSA-N
MW370.49 g/mol
LogP4.11
Rot. Bonds14

About 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate

4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate (PubChem CID 139903694) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
PubChem CID139903694
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
SMILESCCCCCCOC(=O)/C(C)=C\C(=O)OC(C)C(=O)OCCCCCC
InChIInChI=1S/C20H34O6/c1-5-7-9-11-13-24-19(22)16(3)15-18(21)26-17(4)20(23)25-14-12-10-8-6-2/h15,17H,5-14H2,1-4H3/b16-15-
InChIKeyCAAGWZJBMOQNMM-NXVVXOECSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dodecyl 4,6-dihydroxy-2-methylhept-2-enoate
CID 123467670
octyl 3-di(propan-2-yl)silyl-2-methylprop-2-enoate
CID 174838789
4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
CID 91701416
4-O-(3-oxobutan-2-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91701417
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
CID 140545371
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate (CID 139903694) is 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate is CCCCCCOC(=O)/C(C)=C\C(=O)OC(C)C(=O)OCCCCCC.
What is the InChIKey of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate?
The InChIKey is CAAGWZJBMOQNMM-NXVVXOECSA-N. The full InChI is InChI=1S/C20H34O6/c1-5-7-9-11-13-24-19(22)16(3)15-18(21)26-17(4)20(23)25-14-12-10-8-6-2/h15,17H,5-14H2,1-4H3/b16-15-.
What are the key properties of 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate?
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate has a molecular weight of 370.49 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).