cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate

C19H26O4 — CID 121360893

IUPACcis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyAUJGRANHLVYNRP-SJORKVTESA-N
MW318.41 g/mol
LogP3.88
Rot. Bonds7

About cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate

cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate (PubChem CID 121360893) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate
PubChem CID121360893
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namecis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyAUJGRANHLVYNRP-SJORKVTESA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate (CID 121360893) is cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The InChIKey is AUJGRANHLVYNRP-SJORKVTESA-N. The full InChI is InChI=1S/C19H26O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-O-benzyl 1-O-butyl (1R,2S)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 121360893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).