acetyl 2-(4-hydroxycycloheptyl)acetate

C11H18O4 — CID 23295745

IUPACacetyl 2-(4-hydroxycycloheptyl)acetate
SMILESCC(=O)OC(=O)CC1CCCC(O)CC1
InChIInChI=1S/C11H18O4/c1-8(12)15-11(14)7-9-3-2-4-10(13)6-5-9/h9-10,13H,2-7H2,1H3
InChIKeyVWSYAQJQUYEXQV-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.41
Rot. Bonds2

About acetyl 2-(4-hydroxycycloheptyl)acetate

acetyl 2-(4-hydroxycycloheptyl)acetate (PubChem CID 23295745) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is acetyl 2-(4-hydroxycycloheptyl)acetate.

Molecular Properties

Compound Nameacetyl 2-(4-hydroxycycloheptyl)acetate
PubChem CID23295745
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameacetyl 2-(4-hydroxycycloheptyl)acetate
SMILESCC(=O)OC(=O)CC1CCCC(O)CC1
InChIInChI=1S/C11H18O4/c1-8(12)15-11(14)7-9-3-2-4-10(13)6-5-9/h9-10,13H,2-7H2,1H3
InChIKeyVWSYAQJQUYEXQV-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl 2-cyclohexylacetate
CID 57350090
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
acetyl 2-pyrrolidin-3-ylacetate
CID 57229182
acetyl 3-cyclohexylpropanoate
CID 175292524
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
4-propylcycloheptan-1-ol
CID 15687798
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
5-ethylcyclooctan-1-ol
CID 19931411
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-hydroxycycloheptyl)acetate?
The IUPAC name of acetyl 2-(4-hydroxycycloheptyl)acetate (CID 23295745) is acetyl 2-(4-hydroxycycloheptyl)acetate.
What is the SMILES notation for acetyl 2-(4-hydroxycycloheptyl)acetate?
The canonical SMILES for acetyl 2-(4-hydroxycycloheptyl)acetate is CC(=O)OC(=O)CC1CCCC(O)CC1.
What is the InChIKey of acetyl 2-(4-hydroxycycloheptyl)acetate?
The InChIKey is VWSYAQJQUYEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)15-11(14)7-9-3-2-4-10(13)6-5-9/h9-10,13H,2-7H2,1H3.
What are the key properties of acetyl 2-(4-hydroxycycloheptyl)acetate?
acetyl 2-(4-hydroxycycloheptyl)acetate has a molecular weight of 214.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-hydroxycycloheptyl)acetate is sourced from PubChem (CID 23295745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).