(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate

C14H26O2 — CID 160518137

IUPAC(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(C(C)C)C(C)CC
InChIInChI=1S/C14H26O2/c1-8-12(7)14(9-2,11(5)6)16-13(15)10(3)4/h11-12H,3,8-9H2,1-2,4-7H3
InChIKeyHASISFUXBUYMBO-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds6

About (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate

(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate (PubChem CID 160518137) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
PubChem CID160518137
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(C(C)C)C(C)CC
InChIInChI=1S/C14H26O2/c1-8-12(7)14(9-2,11(5)6)16-13(15)10(3)4/h11-12H,3,8-9H2,1-2,4-7H3
InChIKeyHASISFUXBUYMBO-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 22174301
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate
CID 140796677
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate (CID 160518137) is (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)(C(C)C)C(C)CC.
What is the InChIKey of (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate?
The InChIKey is HASISFUXBUYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-8-12(7)14(9-2,11(5)6)16-13(15)10(3)4/h11-12H,3,8-9H2,1-2,4-7H3.
What are the key properties of (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate?
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 160518137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).