2-cyclooctylbutan-2-yl acetate

C14H26O2 — CID 177097469

IUPAC2-cyclooctylbutan-2-yl acetate
SMILESCCC(C)(OC(C)=O)C1CCCCCCC1
InChIInChI=1S/C14H26O2/c1-4-14(3,16-12(2)15)13-10-8-6-5-7-9-11-13/h13H,4-11H2,1-3H3
InChIKeyLRUJOGRFZUQSEX-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.08
Rot. Bonds3

About 2-cyclooctylbutan-2-yl acetate

2-cyclooctylbutan-2-yl acetate (PubChem CID 177097469) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-cyclooctylbutan-2-yl acetate.

Molecular Properties

Compound Name2-cyclooctylbutan-2-yl acetate
PubChem CID177097469
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-cyclooctylbutan-2-yl acetate
SMILESCCC(C)(OC(C)=O)C1CCCCCCC1
InChIInChI=1S/C14H26O2/c1-4-14(3,16-12(2)15)13-10-8-6-5-7-9-11-13/h13H,4-11H2,1-3H3
InChIKeyLRUJOGRFZUQSEX-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexylbutan-2-yl methylsulfanylformate
CID 91161671
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
2-cycloheptylbutan-2-yl prop-2-enoate
CID 170992142
2-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
(2-cyclohexyl-3-oxobutan-2-yl) acetate
CID 70573535
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
2-propoxybutan-2-ylcyclopentane
CID 158420288
3-cycloheptyl-3-methoxybutanoic acid
CID 105467922
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
bis(4-cyclohexyl-4-ethyl-3-methylhexan-3-yl) propanedioate
CID 57199798

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylbutan-2-yl acetate?
The IUPAC name of 2-cyclooctylbutan-2-yl acetate (CID 177097469) is 2-cyclooctylbutan-2-yl acetate.
What is the SMILES notation for 2-cyclooctylbutan-2-yl acetate?
The canonical SMILES for 2-cyclooctylbutan-2-yl acetate is CCC(C)(OC(C)=O)C1CCCCCCC1.
What is the InChIKey of 2-cyclooctylbutan-2-yl acetate?
The InChIKey is LRUJOGRFZUQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-14(3,16-12(2)15)13-10-8-6-5-7-9-11-13/h13H,4-11H2,1-3H3.
What are the key properties of 2-cyclooctylbutan-2-yl acetate?
2-cyclooctylbutan-2-yl acetate has a molecular weight of 226.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylbutan-2-yl acetate is sourced from PubChem (CID 177097469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).