[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate

C18H32O4 — CID 89150904

IUPAC[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-13(2)15(20)21-11-10-14(19)22-18(9,17(6,7)8)12-16(3,4)5/h1,10-12H2,2-9H3
InChIKeyDATVCWWTHKLFJP-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds6

About [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate

[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate (PubChem CID 89150904) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
PubChem CID89150904
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-13(2)15(20)21-11-10-14(19)22-18(9,17(6,7)8)12-16(3,4)5/h1,10-12H2,2-9H3
InChIKeyDATVCWWTHKLFJP-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
CID 89150930
[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643723
2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
CID 20643741
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate (CID 89150904) is [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate?
The InChIKey is DATVCWWTHKLFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-13(2)15(20)21-11-10-14(19)22-18(9,17(6,7)8)12-16(3,4)5/h1,10-12H2,2-9H3.
What are the key properties of [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate?
[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89150904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).