1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate

C10H18O5 — CID 87515704

IUPAC1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate
SMILESCCC(OC(=O)C(C)=C(C)C)C(O)(O)O
InChIInChI=1S/C10H18O5/c1-5-8(10(12,13)14)15-9(11)7(4)6(2)3/h8,12-14H,5H2,1-4H3
InChIKeyUDVSFUWBPMDBQU-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.30
Rot. Bonds4

About 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate

1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate (PubChem CID 87515704) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate
PubChem CID87515704
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate
SMILESCCC(OC(=O)C(C)=C(C)C)C(O)(O)O
InChIInChI=1S/C10H18O5/c1-5-8(10(12,13)14)15-9(11)7(4)6(2)3/h8,12-14H,5H2,1-4H3
InChIKeyUDVSFUWBPMDBQU-UHFFFAOYSA-N
XLogP0.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate?
The IUPAC name of 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate (CID 87515704) is 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate is CCC(OC(=O)C(C)=C(C)C)C(O)(O)O.
What is the InChIKey of 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate?
The InChIKey is UDVSFUWBPMDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-5-8(10(12,13)14)15-9(11)7(4)6(2)3/h8,12-14H,5H2,1-4H3.
What are the key properties of 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate?
1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxybutan-2-yl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 87515704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).