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

C19H32O4 — CID 124680449

IUPACcis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCC1CCCCC1
InChIInChI=1S/C19H32O4/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/h15-17H,2-14H2,1H3/t16-,17+/m0/s1
InChIKeyJPHBWSLDRQHZFP-DLBZAZTESA-N
MW324.46 g/mol
LogP4.26
Rot. Bonds7

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

cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate (PubChem CID 124680449) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
PubChem CID124680449
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namecis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCC1CCCCC1
InChIInChI=1S/C19H32O4/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/h15-17H,2-14H2,1H3/t16-,17+/m0/s1
InChIKeyJPHBWSLDRQHZFP-DLBZAZTESA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.26
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

cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
CID 155635723

Frequently Asked Questions

What is the IUPAC name of cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate (CID 124680449) is cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate is CCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCC1CCCCC1.
What is the InChIKey of cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate?
The InChIKey is JPHBWSLDRQHZFP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H32O4/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/h15-17H,2-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate?
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 124680449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).