dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate

C15H26O4 — CID 15491386

IUPACdimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate
SMILESCCCC[C@@H]1CCCC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-4-5-8-11-9-6-7-10-12(11)13(14(16)18-2)15(17)19-3/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyJZWSFUQTDBGNRF-VXGBXAGGSA-N
MW270.37 g/mol
LogP2.95
Rot. Bonds6

About dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate

dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate (PubChem CID 15491386) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate
PubChem CID15491386
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namedimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate
SMILESCCCC[C@@H]1CCCC[C@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-4-5-8-11-9-6-7-10-12(11)13(14(16)18-2)15(17)19-3/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyJZWSFUQTDBGNRF-VXGBXAGGSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-hydroxycyclohexyl)methylamino]hexanoate
CID 103254108
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 2-[(2-hydroxycyclopentyl)methylamino]hexanoate
CID 103255155
1,3-diamino-1-(2-butylcyclohexyl)urea
CID 174858599
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794
diethyl 2-(2-bromocyclohexyl)propanedioate
CID 132573294
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
2-butyl-N-methylcyclohexan-1-amine;propan-1-ol
CID 71071796

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate (CID 15491386) is dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate is CCCC[C@@H]1CCCC[C@H]1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate?
The InChIKey is JZWSFUQTDBGNRF-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-5-8-11-9-6-7-10-12(11)13(14(16)18-2)15(17)19-3/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate?
dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate has a molecular weight of 270.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2R)-2-butylcyclohexyl]propanedioate is sourced from PubChem (CID 15491386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).