[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate

C16H26O5 — CID 156636376

IUPAC[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(O)(OC(=O)C(=C)C)C(C)(C)C
InChIInChI=1S/C16H26O5/c1-9-12(20-13(17)10(2)3)16(19,15(6,7)8)21-14(18)11(4)5/h12,19H,2,4,9H2,1,3,5-8H3
InChIKeyKTMATCFOGWDSTD-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.74
Rot. Bonds6

About [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate

[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate (PubChem CID 156636376) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
PubChem CID156636376
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(O)(OC(=O)C(=C)C)C(C)(C)C
InChIInChI=1S/C16H26O5/c1-9-12(20-13(17)10(2)3)16(19,15(6,7)8)21-14(18)11(4)5/h12,19H,2,4,9H2,1,3,5-8H3
InChIKeyKTMATCFOGWDSTD-UHFFFAOYSA-N
XLogP2.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
[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
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
1-(tert-butylamino)propyl 2-methylprop-2-enoate
CID 18325515
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate (CID 156636376) is [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C(O)(OC(=O)C(=C)C)C(C)(C)C.
What is the InChIKey of [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
The InChIKey is KTMATCFOGWDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-9-12(20-13(17)10(2)3)16(19,15(6,7)8)21-14(18)11(4)5/h12,19H,2,4,9H2,1,3,5-8H3.
What are the key properties of [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate?
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 156636376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).