[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate

C18H30O6 — CID 140796677

IUPAC[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(O)C(CC)(CC(CC)CC)OC(=O)C(=C)C
InChIInChI=1S/C18H30O6/c1-8-14(9-2)11-17(10-3,23-15(19)12(4)5)18(21,22)24-16(20)13(6)7/h14,21-22H,4,6,8-11H2,1-3,5,7H3
InChIKeyWWLRDPSDFBHTJE-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.84
Rot. Bonds10

About [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate

[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate (PubChem CID 140796677) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate
PubChem CID140796677
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(O)C(CC)(CC(CC)CC)OC(=O)C(=C)C
InChIInChI=1S/C18H30O6/c1-8-14(9-2)11-17(10-3,23-15(19)12(4)5)18(21,22)24-16(20)13(6)7/h14,21-22H,4,6,8-11H2,1-3,5,7H3
InChIKeyWWLRDPSDFBHTJE-UHFFFAOYSA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.84
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

(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
3,5-diethylheptan-3-ol
CID 82929105
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
3-hydroxyhex-5-en-3-yl 2-methylprop-2-enoate
CID 87364326
[1-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-oxido-oxophosphanium
CID 175530429
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 142740375
(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate
CID 141169453
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547

Frequently Asked Questions

What is the IUPAC name of [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate (CID 140796677) is [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(O)C(CC)(CC(CC)CC)OC(=O)C(=C)C.
What is the InChIKey of [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate?
The InChIKey is WWLRDPSDFBHTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-8-14(9-2)11-17(10-3,23-15(19)12(4)5)18(21,22)24-16(20)13(6)7/h14,21-22H,4,6,8-11H2,1-3,5,7H3.
What are the key properties of [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate?
[3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate has a molecular weight of 342.43 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dihydroxy(2-methylprop-2-enoyloxy)methyl]-5-ethylheptan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140796677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).