[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate

C17H28O6 — CID 142740375

IUPAC[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC(O)(CC)CCCC)OC(=O)C(=C)C
InChIInChI=1S/C17H28O6/c1-7-9-10-16(20,8-2)11-17(21,22-14(18)12(3)4)23-15(19)13(5)6/h20-21H,3,5,7-11H2,1-2,4,6H3
InChIKeyYNLKLJMEGCLVOD-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.59
Rot. Bonds10

About [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate

[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate (PubChem CID 142740375) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
PubChem CID142740375
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC(O)(CC)CCCC)OC(=O)C(=C)C
InChIInChI=1S/C17H28O6/c1-7-9-10-16(20,8-2)11-17(21,22-14(18)12(3)4)23-15(19)13(5)6/h20-21H,3,5,7-11H2,1-2,4,6H3
InChIKeyYNLKLJMEGCLVOD-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
CID 140510055
(1-amino-2-methyl-1-oxohexan-2-yl) 2-methylprop-2-enoate
CID 174478502
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-prop-2-enoyloxyoctan-4-yl 2-methylprop-2-enoate
CID 141057446
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
CID 22041923

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate (CID 142740375) is [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(CC(O)(CC)CCCC)OC(=O)C(=C)C.
What is the InChIKey of [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate?
The InChIKey is YNLKLJMEGCLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-9-10-16(20,8-2)11-17(21,22-14(18)12(3)4)23-15(19)13(5)6/h20-21H,3,5,7-11H2,1-2,4,6H3.
What are the key properties of [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate?
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142740375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).