methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate

C16H26O5 — CID 21319559

IUPACmethyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(C=O)CCC1OC(C)=O
InChIInChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3
InChIKeyVOXQEOGZIDEDLI-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.66
Rot. Bonds9

About methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate

methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate (PubChem CID 21319559) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
PubChem CID21319559
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
SMILESCOC(=O)CCCCCCC1C(C=O)CCC1OC(C)=O
InChIInChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3
InChIKeyVOXQEOGZIDEDLI-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 123838331
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
CID 88552950
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
CID 160919393
methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
CID 144503950
methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
CID 89245744
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
CID 88825250
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
CID 12982911

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate?
The IUPAC name of methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate (CID 21319559) is methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate.
What is the SMILES notation for methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate?
The canonical SMILES for methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate is COC(=O)CCCCCCC1C(C=O)CCC1OC(C)=O.
What is the InChIKey of methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate?
The InChIKey is VOXQEOGZIDEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-12(18)21-15-10-9-13(11-17)14(15)7-5-3-4-6-8-16(19)20-2/h11,13-15H,3-10H2,1-2H3.
What are the key properties of methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate?
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate has a molecular weight of 298.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate is sourced from PubChem (CID 21319559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).