[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate

C18H30O6 — CID 139929012

IUPAC[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)C(CO)(CO)OC(=O)C(=C)C
InChIInChI=1S/C18H30O6/c1-6-7-8-9-10-15(23-16(21)13(2)3)18(11-19,12-20)24-17(22)14(4)5/h15,19-20H,2,4,6-12H2,1,3,5H3
InChIKeyKLJPGQRAITZMFQ-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.29
Rot. Bonds12

About [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate

[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate (PubChem CID 139929012) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
PubChem CID139929012
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)C(CO)(CO)OC(=O)C(=C)C
InChIInChI=1S/C18H30O6/c1-6-7-8-9-10-15(23-16(21)13(2)3)18(11-19,12-20)24-17(22)14(4)5/h15,19-20H,2,4,6-12H2,1,3,5H3
InChIKeyKLJPGQRAITZMFQ-UHFFFAOYSA-N
XLogP2.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
CID 87380512
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
CID 171483137

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate (CID 139929012) is [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCC)C(CO)(CO)OC(=O)C(=C)C.
What is the InChIKey of [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate?
The InChIKey is KLJPGQRAITZMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-6-7-8-9-10-15(23-16(21)13(2)3)18(11-19,12-20)24-17(22)14(4)5/h15,19-20H,2,4,6-12H2,1,3,5H3.
What are the key properties of [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate?
[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate has a molecular weight of 342.43 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139929012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).