(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate

C17H30O5 — CID 129212226

IUPAC(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
SMILESC=CC(=O)OCCC(C)(C)OC(=O)CCCCCC(C)(C)O
InChIInChI=1S/C17H30O5/c1-6-14(18)21-13-12-17(4,5)22-15(19)10-8-7-9-11-16(2,3)20/h6,20H,1,7-13H2,2-5H3
InChIKeyJINXYRBUZZMRCK-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.15
Rot. Bonds11

About (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate

(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate (PubChem CID 129212226) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Name(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
PubChem CID129212226
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
SMILESC=CC(=O)OCCC(C)(C)OC(=O)CCCCCC(C)(C)O
InChIInChI=1S/C17H30O5/c1-6-14(18)21-13-12-17(4,5)22-15(19)10-8-7-9-11-16(2,3)20/h6,20H,1,7-13H2,2-5H3
InChIKeyJINXYRBUZZMRCK-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate 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-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
CID 139322734

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate?
The IUPAC name of (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate (CID 129212226) is (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate.
What is the SMILES notation for (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate?
The canonical SMILES for (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate is C=CC(=O)OCCC(C)(C)OC(=O)CCCCCC(C)(C)O.
What is the InChIKey of (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate?
The InChIKey is JINXYRBUZZMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-14(18)21-13-12-17(4,5)22-15(19)10-8-7-9-11-16(2,3)20/h6,20H,1,7-13H2,2-5H3.
What are the key properties of (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate?
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate has a molecular weight of 314.42 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate is sourced from PubChem (CID 129212226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).