azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate

C12H24ClNO2 — CID 87147317

IUPACazane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(Cl)(CC)CC.N
InChIInChI=1S/C12H21ClO2.H3N/c1-6-10(12(13,7-2)8-3)15-11(14)9(4)5;/h10H,4,6-8H2,1-3,5H3;1H3
InChIKeyREMDSFNPPHZHCQ-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.84
Rot. Bonds6

About azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate

azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate (PubChem CID 87147317) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameazane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
PubChem CID87147317
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Nameazane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(Cl)(CC)CC.N
InChIInChI=1S/C12H21ClO2.H3N/c1-6-10(12(13,7-2)8-3)15-11(14)9(4)5;/h10H,4,6-8H2,1-3,5H3;1H3
InChIKeyREMDSFNPPHZHCQ-UHFFFAOYSA-N
XLogP3.84
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
2-O-(4-chloro-4-ethylhexan-3-yl) 1-O-methyl oxalate
CID 174913929
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
[1-chloro-2-ethyl-2-(methylamino)butyl] 2-methylprop-2-enoate
CID 141389567

Frequently Asked Questions

What is the IUPAC name of azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate (CID 87147317) is azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C(Cl)(CC)CC.N.
What is the InChIKey of azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate?
The InChIKey is REMDSFNPPHZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2.H3N/c1-6-10(12(13,7-2)8-3)15-11(14)9(4)5;/h10H,4,6-8H2,1-3,5H3;1H3.
What are the key properties of azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate?
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate has a molecular weight of 249.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 87147317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).