ethyl 3,6-dihydroxy-2,2-dimethylhexanoate

C10H20O4 — CID 14936408

IUPACethyl 3,6-dihydroxy-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)C(O)CCCO
InChIInChI=1S/C10H20O4/c1-4-14-9(13)10(2,3)8(12)6-5-7-11/h8,11-12H,4-7H2,1-3H3
InChIKeyXNNVVMHZKGIWPV-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds6

About ethyl 3,6-dihydroxy-2,2-dimethylhexanoate

ethyl 3,6-dihydroxy-2,2-dimethylhexanoate (PubChem CID 14936408) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 3,6-dihydroxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3,6-dihydroxy-2,2-dimethylhexanoate
PubChem CID14936408
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl 3,6-dihydroxy-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)C(O)CCCO
InChIInChI=1S/C10H20O4/c1-4-14-9(13)10(2,3)8(12)6-5-7-11/h8,11-12H,4-7H2,1-3H3
InChIKeyXNNVVMHZKGIWPV-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dihydroxy-2,2-dimethylhexanoate?
The IUPAC name of ethyl 3,6-dihydroxy-2,2-dimethylhexanoate (CID 14936408) is ethyl 3,6-dihydroxy-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 3,6-dihydroxy-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 3,6-dihydroxy-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)C(O)CCCO.
What is the InChIKey of ethyl 3,6-dihydroxy-2,2-dimethylhexanoate?
The InChIKey is XNNVVMHZKGIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-14-9(13)10(2,3)8(12)6-5-7-11/h8,11-12H,4-7H2,1-3H3.
What are the key properties of ethyl 3,6-dihydroxy-2,2-dimethylhexanoate?
ethyl 3,6-dihydroxy-2,2-dimethylhexanoate has a molecular weight of 204.27 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dihydroxy-2,2-dimethylhexanoate is sourced from PubChem (CID 14936408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).