[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

C18H32O4 — CID 89150930

IUPAC[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(CC)(CC(C)(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-9-18(14(4)5,12-17(6,7)8)22-15(19)10-11-21-16(20)13(2)3/h14H,2,9-12H2,1,3-8H3
InChIKeyCAUAOCCIULTIQQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds8

About [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 89150930) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID89150930
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(CC)(CC(C)(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-9-18(14(4)5,12-17(6,7)8)22-15(19)10-11-21-16(20)13(2)3/h14H,2,9-12H2,1,3-8H3
InChIKeyCAUAOCCIULTIQQ-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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'}

Analyze [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
CID 89150904
[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643723
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
CID 20643741
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
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

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (CID 89150930) is [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC(CC)(CC(C)(C)C)C(C)C.
What is the InChIKey of [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is CAUAOCCIULTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-9-18(14(4)5,12-17(6,7)8)22-15(19)10-11-21-16(20)13(2)3/h14H,2,9-12H2,1,3-8H3.
What are the key properties of [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89150930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).