ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate

C12H22O3 — CID 77110111

IUPACethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
SMILESCC=CC(C)(O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H22O3/c1-6-8-12(5,14)10(9(3)4)11(13)15-7-2/h6,8-10,14H,7H2,1-5H3
InChIKeyKGQNBZHFEUKIHR-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate

ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate (PubChem CID 77110111) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
PubChem CID77110111
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
SMILESCC=CC(C)(O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H22O3/c1-6-8-12(5,14)10(9(3)4)11(13)15-7-2/h6,8-10,14H,7H2,1-5H3
InChIKeyKGQNBZHFEUKIHR-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate (CID 77110111) is ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate is CC=CC(C)(O)C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate?
The InChIKey is KGQNBZHFEUKIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-8-12(5,14)10(9(3)4)11(13)15-7-2/h6,8-10,14H,7H2,1-5H3.
What are the key properties of ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate?
ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate is sourced from PubChem (CID 77110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).