methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate

C16H26O6 — CID 12876505

IUPACmethyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(O)C1C=O
InChIInChI=1S/C16H26O6/c1-11(18)22-15-9-14(19)13(10-17)12(15)7-5-3-4-6-8-16(20)21-2/h10,12-15,19H,3-9H2,1-2H3
InChIKeySEZIIUCPGRELIX-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.63
Rot. Bonds9

About methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate

methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate (PubChem CID 12876505) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate
PubChem CID12876505
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(O)C1C=O
InChIInChI=1S/C16H26O6/c1-11(18)22-15-9-14(19)13(10-17)12(15)7-5-3-4-6-8-16(20)21-2/h10,12-15,19H,3-9H2,1-2H3
InChIKeySEZIIUCPGRELIX-UHFFFAOYSA-N
XLogP1.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate?
The IUPAC name of methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate (CID 12876505) is methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate.
What is the SMILES notation for methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate?
The canonical SMILES for methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate is COC(=O)CCCCCCC1C(OC(C)=O)CC(O)C1C=O.
What is the InChIKey of methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate?
The InChIKey is SEZIIUCPGRELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-11(18)22-15-9-14(19)13(10-17)12(15)7-5-3-4-6-8-16(20)21-2/h10,12-15,19H,3-9H2,1-2H3.
What are the key properties of methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate?
methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate has a molecular weight of 314.38 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(5-acetyloxy-2-formyl-3-hydroxycyclopentyl)heptanoate is sourced from PubChem (CID 12876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).