benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate

C17H24O6 — CID 67276535

IUPACbenzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(CO)CO.O=C(O)c1ccccc1
InChIInChI=1S/C10H18O4.C7H6O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;8-7(9)6-4-2-1-3-5-6/h11-12H,2,4-7H2,1,3H3;1-5H,(H,8,9)
InChIKeyKBPWTESBQJZSKA-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.87
Rot. Bonds7

About benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate

benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate (PubChem CID 67276535) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
PubChem CID67276535
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namebenzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(CO)CO.O=C(O)c1ccccc1
InChIInChI=1S/C10H18O4.C7H6O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;8-7(9)6-4-2-1-3-5-6/h11-12H,2,4-7H2,1,3H3;1-5H,(H,8,9)
InChIKeyKBPWTESBQJZSKA-UHFFFAOYSA-N
XLogP1.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
benzoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 67584287
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate?
The IUPAC name of benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate (CID 67276535) is benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate?
The canonical SMILES for benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(CO)CO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate?
The InChIKey is KBPWTESBQJZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C7H6O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;8-7(9)6-4-2-1-3-5-6/h11-12H,2,4-7H2,1,3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate?
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate has a molecular weight of 324.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 67276535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).