dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate

C19H34O5 — CID 101061689

IUPACdimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate
SMILESCCCCCCCC[C@]1(O)C[C@](C)(C(=O)OC)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C19H34O5/c1-6-7-8-9-10-11-12-19(22)14-17(2,15(20)23-4)13-18(19,3)16(21)24-5/h22H,6-14H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyJEPGDELOLAZNMA-QYZOEREBSA-N
MW342.48 g/mol
LogP3.62
Rot. Bonds9

About dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate

dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate (PubChem CID 101061689) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate
PubChem CID101061689
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Namedimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate
SMILESCCCCCCCC[C@]1(O)C[C@](C)(C(=O)OC)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C19H34O5/c1-6-7-8-9-10-11-12-19(22)14-17(2,15(20)23-4)13-18(19,3)16(21)24-5/h22H,6-14H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyJEPGDELOLAZNMA-QYZOEREBSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate with MolForge

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Related Compounds

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methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 2-butyloxirane-2-carboxylate
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1-decyl-3,3-dimethylcyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate (CID 101061689) is dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate is CCCCCCCC[C@]1(O)C[C@](C)(C(=O)OC)C[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate?
The InChIKey is JEPGDELOLAZNMA-QYZOEREBSA-N. The full InChI is InChI=1S/C19H34O5/c1-6-7-8-9-10-11-12-19(22)14-17(2,15(20)23-4)13-18(19,3)16(21)24-5/h22H,6-14H2,1-5H3/t17-,18+,19+/m1/s1.
What are the key properties of dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate?
dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate has a molecular weight of 342.48 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,4S)-4-hydroxy-1,3-dimethyl-4-octylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 101061689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).