(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate

C17H32O5 — CID 158722308

IUPAC(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate
SMILESCCC1(C)COC(C(=O)OC)C1.CCC1(C)COC(CO)C1
InChIInChI=1S/C9H16O3.C8H16O2/c1-4-9(2)5-7(12-6-9)8(10)11-3;1-3-8(2)4-7(5-9)10-6-8/h7H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyIKBKEJUYHNMEND-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.55
Rot. Bonds4

About (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate

(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate (PubChem CID 158722308) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate.

Molecular Properties

Compound Name(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate
PubChem CID158722308
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate
SMILESCCC1(C)COC(C(=O)OC)C1.CCC1(C)COC(CO)C1
InChIInChI=1S/C9H16O3.C8H16O2/c1-4-9(2)5-7(12-6-9)8(10)11-3;1-3-8(2)4-7(5-9)10-6-8/h7H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyIKBKEJUYHNMEND-UHFFFAOYSA-N
XLogP2.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
methyl (7R)-6-oxa-2-azaspiro[3.4]octane-7-carboxylate
CID 129322205
CID 147254336
CID 147254336
methyl 2-ethyl-2-methyl-1,3-dioxolane-4-carboxylate
CID 175220005
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
(4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane
CID 159013211
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CID 75089899
cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118309432
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methanol
CID 162422509

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate?
The IUPAC name of (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate (CID 158722308) is (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate.
What is the SMILES notation for (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate?
The canonical SMILES for (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate is CCC1(C)COC(C(=O)OC)C1.CCC1(C)COC(CO)C1.
What is the InChIKey of (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate?
The InChIKey is IKBKEJUYHNMEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C8H16O2/c1-4-9(2)5-7(12-6-9)8(10)11-3;1-3-8(2)4-7(5-9)10-6-8/h7H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3.
What are the key properties of (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate?
(4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-methyloxolan-2-yl)methanol;methyl 4-ethyl-4-methyloxolane-2-carboxylate is sourced from PubChem (CID 158722308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).