[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate

C11H20O5 — CID 141002256

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C11H20O5/c1-9(2)5-10(15)16-4-3-11(6-12,7-13)8-14/h5,12-14H,3-4,6-8H2,1-2H3
InChIKeyYKTWXGZJFJIWTH-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.15
Rot. Bonds7

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate (PubChem CID 141002256) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate
PubChem CID141002256
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C11H20O5/c1-9(2)5-10(15)16-4-3-11(6-12,7-13)8-14/h5,12-14H,3-4,6-8H2,1-2H3
InChIKeyYKTWXGZJFJIWTH-UHFFFAOYSA-N
XLogP-0.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.15
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-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141061344
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192145
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141080545
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192139
3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
CID 175013282
[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate
CID 82531882
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
CID 87586892
[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
CID 85194769
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
CID 87346311
but-2-enyl 3-methylbut-2-enoate
CID 57303003
butyl 3-hydroxybut-2-enoate
CID 86173564
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate (CID 141002256) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate?
The InChIKey is YKTWXGZJFJIWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-9(2)5-10(15)16-4-3-11(6-12,7-13)8-14/h5,12-14H,3-4,6-8H2,1-2H3.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate has a molecular weight of 232.28 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate is sourced from PubChem (CID 141002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).