methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate

C19H30O7 — CID 71438391

IUPACmethyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(OC(C)=O)C1C(C)=O
InChIInChI=1S/C19H30O7/c1-12(20)19-15(9-7-5-6-8-10-18(23)24-4)16(25-13(2)21)11-17(19)26-14(3)22/h15-17,19H,5-11H2,1-4H3
InChIKeyKRDOHHMOMCPFEP-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.59
Rot. Bonds10

About methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate

methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate (PubChem CID 71438391) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate
PubChem CID71438391
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namemethyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(OC(C)=O)C1C(C)=O
InChIInChI=1S/C19H30O7/c1-12(20)19-15(9-7-5-6-8-10-18(23)24-4)16(25-13(2)21)11-17(19)26-14(3)22/h15-17,19H,5-11H2,1-4H3
InChIKeyKRDOHHMOMCPFEP-UHFFFAOYSA-N
XLogP2.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.59
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 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate?
The IUPAC name of methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate (CID 71438391) is methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate.
What is the SMILES notation for methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate?
The canonical SMILES for methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate is COC(=O)CCCCCCC1C(OC(C)=O)CC(OC(C)=O)C1C(C)=O.
What is the InChIKey of methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate?
The InChIKey is KRDOHHMOMCPFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-12(20)19-15(9-7-5-6-8-10-18(23)24-4)16(25-13(2)21)11-17(19)26-14(3)22/h15-17,19H,5-11H2,1-4H3.
What are the key properties of methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate?
methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate has a molecular weight of 370.44 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-acetyl-3,5-diacetyloxycyclopentyl)heptanoate is sourced from PubChem (CID 71438391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).