heptyl 2-hydroxy-2-methylbut-3-enoate

C12H22O3 — CID 20521944

IUPACheptyl 2-hydroxy-2-methylbut-3-enoate
SMILESC=CC(C)(O)C(=O)OCCCCCCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-9-10-15-11(13)12(3,14)5-2/h5,14H,2,4,6-10H2,1,3H3
InChIKeyMFXKHTBHGIKGHK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About heptyl 2-hydroxy-2-methylbut-3-enoate

heptyl 2-hydroxy-2-methylbut-3-enoate (PubChem CID 20521944) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is heptyl 2-hydroxy-2-methylbut-3-enoate.

Molecular Properties

Compound Nameheptyl 2-hydroxy-2-methylbut-3-enoate
PubChem CID20521944
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameheptyl 2-hydroxy-2-methylbut-3-enoate
SMILESC=CC(C)(O)C(=O)OCCCCCCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-9-10-15-11(13)12(3,14)5-2/h5,14H,2,4,6-10H2,1,3H3
InChIKeyMFXKHTBHGIKGHK-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
didodecyl 2-methyl-2-prop-1-enylpropanedioate
CID 140996079
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
undecyl 2-bromo-2-methylpropanoate
CID 87551125

Frequently Asked Questions

What is the IUPAC name of heptyl 2-hydroxy-2-methylbut-3-enoate?
The IUPAC name of heptyl 2-hydroxy-2-methylbut-3-enoate (CID 20521944) is heptyl 2-hydroxy-2-methylbut-3-enoate.
What is the SMILES notation for heptyl 2-hydroxy-2-methylbut-3-enoate?
The canonical SMILES for heptyl 2-hydroxy-2-methylbut-3-enoate is C=CC(C)(O)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-hydroxy-2-methylbut-3-enoate?
The InChIKey is MFXKHTBHGIKGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-7-8-9-10-15-11(13)12(3,14)5-2/h5,14H,2,4,6-10H2,1,3H3.
What are the key properties of heptyl 2-hydroxy-2-methylbut-3-enoate?
heptyl 2-hydroxy-2-methylbut-3-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-hydroxy-2-methylbut-3-enoate is sourced from PubChem (CID 20521944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).