methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

C25H46O4 — CID 18594689

IUPACmethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)(C)C
InChIInChI=1S/C25H46O4/c1-6-7-10-13-21(29-25(2,3)4)18-16-20-17-19-23(26)22(20)14-11-8-9-12-15-24(27)28-5/h20-22H,6-19H2,1-5H3/t20-,21?,22+/m0/s1
InChIKeyBVLQAPMKBXVJPB-JAFNVKOHSA-N
MW410.64 g/mol
LogP6.64
Rot. Bonds15

About methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (PubChem CID 18594689) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
PubChem CID18594689
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namemethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)(C)C
InChIInChI=1S/C25H46O4/c1-6-7-10-13-21(29-25(2,3)4)18-16-20-17-19-23(26)22(20)14-11-8-9-12-15-24(27)28-5/h20-22H,6-19H2,1-5H3/t20-,21?,22+/m0/s1
InChIKeyBVLQAPMKBXVJPB-JAFNVKOHSA-N
XLogP6.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

Octyldodecyl Stearoyl Stearate
CID 174782
2-Ethylhexyl 12-(acetoxy)octadecanoate
CID 3017290
6-Methyl-3-(3-methylbutyl)heptan-2-yl tetradecanoate
CID 44629799
i-Propyl 12-methyltetradecanoate
CID 91693380
Deprostil
CID 15942728
Prostan-1-oic acid, 15-hydroxy-9-oxo-, (15S)-
CID 3082469
1-Ethyl-2-methylpropyl 3,13-dimethylpentadecanoate
CID 74936124
7-[(1R)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
CID 10042902
Ethyl 2-(2-cyclopentylethyl)decanoate
CID 156017901
2-Hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, 2-octyldecyl ester
CID 21119043
1-Methylpropyl-tridecanolide
CID 56936050

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (CID 18594689) is methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is CCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is BVLQAPMKBXVJPB-JAFNVKOHSA-N. The full InChI is InChI=1S/C25H46O4/c1-6-7-10-13-21(29-25(2,3)4)18-16-20-17-19-23(26)22(20)14-11-8-9-12-15-24(27)28-5/h20-22H,6-19H2,1-5H3/t20-,21?,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 410.64 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 18594689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).