2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate

C21H38O7 — CID 87523878

IUPAC2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OCC(C)OC(=O)C(=C)C.CC(CO)CC(C)CO
InChIInChI=1S/C14H22O5.C7H16O2/c1-9(2)13(15)18-7-11(5)17-8-12(6)19-14(16)10(3)4;1-6(4-8)3-7(2)5-9/h11-12H,1,3,7-8H2,2,4-6H3;6-9H,3-5H2,1-2H3
InChIKeyWXGVRYKEALOUOK-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.65
Rot. Bonds12

About 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate

2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate (PubChem CID 87523878) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
PubChem CID87523878
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OCC(C)OC(=O)C(=C)C.CC(CO)CC(C)CO
InChIInChI=1S/C14H22O5.C7H16O2/c1-9(2)13(15)18-7-11(5)17-8-12(6)19-14(16)10(3)4;1-6(4-8)3-7(2)5-9/h11-12H,1,3,7-8H2,2,4-6H3;6-9H,3-5H2,1-2H3
InChIKeyWXGVRYKEALOUOK-UHFFFAOYSA-N
XLogP2.65
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 87844195
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
CID 58040730
2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 87346711
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22023985
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate (CID 87523878) is 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OCC(C)OC(=O)C(=C)C.CC(CO)CC(C)CO.
What is the InChIKey of 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate?
The InChIKey is WXGVRYKEALOUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5.C7H16O2/c1-9(2)13(15)18-7-11(5)17-8-12(6)19-14(16)10(3)4;1-6(4-8)3-7(2)5-9/h11-12H,1,3,7-8H2,2,4-6H3;6-9H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate?
2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate has a molecular weight of 402.53 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 87523878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).