trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate

C16H28O4 — CID 14849279

IUPACtrans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyANSWCYTXKAIJOK-ZIAGYGMSSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds8

About trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate

trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate (PubChem CID 14849279) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate
PubChem CID14849279
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametrans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyANSWCYTXKAIJOK-ZIAGYGMSSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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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Related Compounds

Ethyl cyclohexane propionate
CID 61466
Diisononyl hexahydrophthalate
CID 11524680
Ethyl cyclohexylacetate
CID 21595
Ethyl 2-cyclohexylpropionate
CID 160641
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Ethyl 2-oxocyclohexylacetate
CID 91229
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849

Frequently Asked Questions

What is the IUPAC name of trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate (CID 14849279) is trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCCCC.
What is the InChIKey of trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The InChIKey is ANSWCYTXKAIJOK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 14849279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).