methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate

C20H32O7 — CID 57028415

IUPACmethyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)CCCCCCC1C(C(C)=O)CC(OC(C)=O)C1C(=O)OC
InChIInChI=1S/C20H32O7/c1-5-26-18(23)11-9-7-6-8-10-15-16(13(2)21)12-17(27-14(3)22)19(15)20(24)25-4/h15-17,19H,5-12H2,1-4H3
InChIKeyPFJPGZQENCQSSZ-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.84
Rot. Bonds11

About methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate

methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate (PubChem CID 57028415) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate
PubChem CID57028415
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namemethyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)CCCCCCC1C(C(C)=O)CC(OC(C)=O)C1C(=O)OC
InChIInChI=1S/C20H32O7/c1-5-26-18(23)11-9-7-6-8-10-15-16(13(2)21)12-17(27-14(3)22)19(15)20(24)25-4/h15-17,19H,5-12H2,1-4H3
InChIKeyPFJPGZQENCQSSZ-UHFFFAOYSA-N
XLogP2.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate (CID 57028415) is methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate is CCOC(=O)CCCCCCC1C(C(C)=O)CC(OC(C)=O)C1C(=O)OC.
What is the InChIKey of methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate?
The InChIKey is PFJPGZQENCQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O7/c1-5-26-18(23)11-9-7-6-8-10-15-16(13(2)21)12-17(27-14(3)22)19(15)20(24)25-4/h15-17,19H,5-12H2,1-4H3.
What are the key properties of methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate?
methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 2.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 57028415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).