1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H21F3O4 — CID 91732371

IUPAC1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC1CCC(OC(=O)CCC(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3O4/c1-9-3-5-11(6-4-9)21-13(19)8-7-12(18)20-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyKNYVTMOOHSPWOG-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.38
Rot. Bonds5

About 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732371) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732371
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC1CCC(OC(=O)CCC(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3O4/c1-9-3-5-11(6-4-9)21-13(19)8-7-12(18)20-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyKNYVTMOOHSPWOG-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-tert-butylcyclohexyl ester
CID 91693377
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693704
Succinic acid, 2-ethylhexyl 1-bromo-3,3,3-trifluoroprop-2-yl ester
CID 91695415
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-cyclohexylethyl ester
CID 91697678
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-cyclohexylethyl ester
CID 91697760
Succinic acid, 2,2,3,3-tetrafluoropropyl 3,5-dimethylcyclohexyl ester
CID 91700717
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3,5-dimethylcyclohexyl ester
CID 91700737
Succinic acid, cyclohexylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91700747
Succinic acid, cyclohexylmethyl 1-bromo-3,3,3-trifluoroprop-2-yl ester
CID 91700748
Succinic acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700761
Succinic acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700763
Succinic acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700764

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732371) is 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC1CCC(OC(=O)CCC(=O)OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is KNYVTMOOHSPWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-9-3-5-11(6-4-9)21-13(19)8-7-12(18)20-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 310.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylcyclohexyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).