tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane

C26H48O7 — CID 159835510

IUPACtert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
SMILESC1CCOC1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC1(O)CCCC1.O=C1CCCC1
InChIInChI=1S/C11H20O3.C6H12O2.C5H8O.C4H8O/c1-10(2,3)14-9(12)8-11(13)6-4-5-7-11;1-5(7)8-6(2,3)4;6-5-3-1-2-4-5;1-2-4-5-3-1/h13H,4-8H2,1-3H3;1-4H3;1-4H2;1-4H2
InChIKeyNOACCQXNZWWPIK-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane

tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane (PubChem CID 159835510) has the molecular formula C26H48O7 and a molecular weight of 472.66 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane.

Molecular Properties

Compound Nametert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
PubChem CID159835510
Molecular FormulaC26H48O7
Molecular Weight472.66 g/mol
Exact Mass472.34
IUPAC Nametert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
SMILESC1CCOC1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC1(O)CCCC1.O=C1CCCC1
InChIInChI=1S/C11H20O3.C6H12O2.C5H8O.C4H8O/c1-10(2,3)14-9(12)8-11(13)6-4-5-7-11;1-5(7)8-6(2,3)4;6-5-3-1-2-4-5;1-2-4-5-3-1/h13H,4-8H2,1-3H3;1-4H3;1-4H2;1-4H2
InChIKeyNOACCQXNZWWPIK-UHFFFAOYSA-N
XLogP5.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl acetate;oxolane
CID 174954006
tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
tert-butyl 2-(3-hydroxy-1-methylpiperidin-3-yl)acetate
CID 115037342
tert-butyl 3-(1-hydroxycyclobutyl)propanoate
CID 10910542
tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
CID 24761730
tert-butyl 2-[4-[(6-oxopiperidine-2-carbonyl)amino]oxan-4-yl]acetate
CID 122153843
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2-carboxylate
CID 134367700
oxacyclohexadecan-8-one
CID 168890521
tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid
CID 160754945
tert-butyl acetate
CID 159704758
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
CID 170913863
tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
CID 102086964

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane?
The IUPAC name of tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane (CID 159835510) is tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane.
What is the SMILES notation for tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane?
The canonical SMILES for tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane is C1CCOC1.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC1(O)CCCC1.O=C1CCCC1.
What is the InChIKey of tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane?
The InChIKey is NOACCQXNZWWPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C6H12O2.C5H8O.C4H8O/c1-10(2,3)14-9(12)8-11(13)6-4-5-7-11;1-5(7)8-6(2,3)4;6-5-3-1-2-4-5;1-2-4-5-3-1/h13H,4-8H2,1-3H3;1-4H3;1-4H2;1-4H2.
What are the key properties of tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane?
tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane has a molecular weight of 472.66 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane is sourced from PubChem (CID 159835510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).