(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate

C15H28O2 — CID 154996770

IUPAC(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(C)C)C(C(C)C)C(C)C
InChIInChI=1S/C15H28O2/c1-9(2)13(10(3)4)14(11(5)6)17-15(16)12(7)8/h9-11,13-14H,7H2,1-6,8H3
InChIKeyBKZMXPHQIOLQGE-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.06
Rot. Bonds6

About (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate

(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate (PubChem CID 154996770) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate
PubChem CID154996770
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(C)C)C(C(C)C)C(C)C
InChIInChI=1S/C15H28O2/c1-9(2)13(10(3)4)14(11(5)6)17-15(16)12(7)8/h9-11,13-14H,7H2,1-6,8H3
InChIKeyBKZMXPHQIOLQGE-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.06
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

propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
diaminomethyl 2-methylprop-2-enoate
CID 18522879
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
1-(2-methylprop-2-enoyloxy)ethyl-oxophosphanium
CID 173115892
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
[1-bis[2-methyl-1-(2-methylprop-2-enoyloxy)propoxy]phosphoryloxy-2-methylpropyl] 2-methylprop-2-enoate
CID 139762333

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate (CID 154996770) is (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(C)C)C(C(C)C)C(C)C.
What is the InChIKey of (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate?
The InChIKey is BKZMXPHQIOLQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-9(2)13(10(3)4)14(11(5)6)17-15(16)12(7)8/h9-11,13-14H,7H2,1-6,8H3.
What are the key properties of (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate?
(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 154996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).