[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate

C17H24O4 — CID 142244911

IUPAC[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate
SMILESCOCOc1ccc(OC(C)=O)cc1C1CCCCCC1
InChIInChI=1S/C17H24O4/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3
InChIKeyQPHNGUNUCWGCDO-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.03
Rot. Bonds5

About [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate

[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate (PubChem CID 142244911) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate.

Molecular Properties

Compound Name[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate
PubChem CID142244911
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate
SMILESCOCOc1ccc(OC(C)=O)cc1C1CCCCCC1
InChIInChI=1S/C17H24O4/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3
InChIKeyQPHNGUNUCWGCDO-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate?
The IUPAC name of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate (CID 142244911) is [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate.
What is the SMILES notation for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate?
The canonical SMILES for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate is COCOc1ccc(OC(C)=O)cc1C1CCCCCC1.
What is the InChIKey of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate?
The InChIKey is QPHNGUNUCWGCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3.
What are the key properties of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate?
[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate has a molecular weight of 292.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate is sourced from PubChem (CID 142244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).