ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate

C12H24O4 — CID 66324247

IUPACethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
SMILESCCOC(=O)CCC(C)(O)CC(C)(C)OC
InChIInChI=1S/C12H24O4/c1-6-16-10(13)7-8-12(4,14)9-11(2,3)15-5/h14H,6-9H2,1-5H3
InChIKeySPIRVJVOVULMHR-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate

ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate (PubChem CID 66324247) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
PubChem CID66324247
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
SMILESCCOC(=O)CCC(C)(O)CC(C)(C)OC
InChIInChI=1S/C12H24O4/c1-6-16-10(13)7-8-12(4,14)9-11(2,3)15-5/h14H,6-9H2,1-5H3
InChIKeySPIRVJVOVULMHR-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4,4-dihydroxypentanoate
CID 123268886
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
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
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate?
The IUPAC name of ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate (CID 66324247) is ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate.
What is the SMILES notation for ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate?
The canonical SMILES for ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate is CCOC(=O)CCC(C)(O)CC(C)(C)OC.
What is the InChIKey of ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate?
The InChIKey is SPIRVJVOVULMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-6-16-10(13)7-8-12(4,14)9-11(2,3)15-5/h14H,6-9H2,1-5H3.
What are the key properties of ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate?
ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate has a molecular weight of 232.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate is sourced from PubChem (CID 66324247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).