1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate

C8H14O4 — CID 140993804

IUPAC1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(O)O
InChIInChI=1S/C8H14O4/c1-5(2)4-7(9)12-6(3)8(10)11/h4,6,8,10-11H,1-3H3
InChIKeyUSVSCCZUGCYYTC-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.19
Rot. Bonds3

About 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate

1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate (PubChem CID 140993804) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Name1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
PubChem CID140993804
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(O)O
InChIInChI=1S/C8H14O4/c1-5(2)4-7(9)12-6(3)8(10)11/h4,6,8,10-11H,1-3H3
InChIKeyUSVSCCZUGCYYTC-UHFFFAOYSA-N
XLogP0.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242
1-hydroxypropan-2-yl 3-methylbut-2-enoate
CID 131212107
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
CID 10750404
hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
silyl 3-methylbut-2-enoate
CID 172808710
3-methylbutan-2-yl (E)-4-oxopent-2-enoate
CID 122695142
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
propan-2-yl 3-methylhept-2-enoate
CID 123660436
2-methoxy-5-methylhex-4-en-3-one
CID 79617248
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate?
The IUPAC name of 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate (CID 140993804) is 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate.
What is the SMILES notation for 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate?
The canonical SMILES for 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate is CC(C)=CC(=O)OC(C)C(O)O.
What is the InChIKey of 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate?
The InChIKey is USVSCCZUGCYYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(2)4-7(9)12-6(3)8(10)11/h4,6,8,10-11H,1-3H3.
What are the key properties of 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate?
1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate is sourced from PubChem (CID 140993804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).