[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate

C14H26O4 — CID 155380189

IUPAC[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)COCCCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)7-6-8-17-9-14(5,16)10-18-13(15)12(3)4/h11,16H,3,6-10H2,1-2,4-5H3
InChIKeyKKZGMDCDTYZLOK-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.31
Rot. Bonds9

About [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate

[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate (PubChem CID 155380189) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
PubChem CID155380189
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)COCCCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)7-6-8-17-9-14(5,16)10-18-13(15)12(3)4/h11,16H,3,6-10H2,1-2,4-5H3
InChIKeyKKZGMDCDTYZLOK-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
(6,6,6-trifluoro-2-hydroxy-2,5-dimethylhexyl) 2-methylprop-2-enoate
CID 175062743
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
N-[2-(4-methylpentoxy)ethyl]acetamide
CID 138727622
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]acetamide
CID 153390509
2-methyl-1-(4-methylpentoxy)propan-2-amine
CID 83158586
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate (CID 155380189) is [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(O)COCCCC(C)C.
What is the InChIKey of [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is KKZGMDCDTYZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(2)7-6-8-17-9-14(5,16)10-18-13(15)12(3)4/h11,16H,3,6-10H2,1-2,4-5H3.
What are the key properties of [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate?
[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155380189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).