ethyl 4-hydroxy-4,6-dimethylhept-5-enoate

C11H20O3 — CID 66323403

IUPACethyl 4-hydroxy-4,6-dimethylhept-5-enoate
SMILESCCOC(=O)CCC(C)(O)C=C(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(12)6-7-11(4,13)8-9(2)3/h8,13H,5-7H2,1-4H3
InChIKeyUIQONKFQBKLRBX-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-hydroxy-4,6-dimethylhept-5-enoate

ethyl 4-hydroxy-4,6-dimethylhept-5-enoate (PubChem CID 66323403) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 4-hydroxy-4,6-dimethylhept-5-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4,6-dimethylhept-5-enoate
PubChem CID66323403
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 4-hydroxy-4,6-dimethylhept-5-enoate
SMILESCCOC(=O)CCC(C)(O)C=C(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(12)6-7-11(4,13)8-9(2)3/h8,13H,5-7H2,1-4H3
InChIKeyUIQONKFQBKLRBX-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
CID 66324247
1-amino-3,5-dimethylhex-4-en-3-ol
CID 79179305
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4,6-dimethylhept-5-enoate?
The IUPAC name of ethyl 4-hydroxy-4,6-dimethylhept-5-enoate (CID 66323403) is ethyl 4-hydroxy-4,6-dimethylhept-5-enoate.
What is the SMILES notation for ethyl 4-hydroxy-4,6-dimethylhept-5-enoate?
The canonical SMILES for ethyl 4-hydroxy-4,6-dimethylhept-5-enoate is CCOC(=O)CCC(C)(O)C=C(C)C.
What is the InChIKey of ethyl 4-hydroxy-4,6-dimethylhept-5-enoate?
The InChIKey is UIQONKFQBKLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-14-10(12)6-7-11(4,13)8-9(2)3/h8,13H,5-7H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-4,6-dimethylhept-5-enoate?
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4,6-dimethylhept-5-enoate is sourced from PubChem (CID 66323403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).