1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H29F3O4 — CID 91693449

IUPAC1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C18H29F3O4/c1-12(18(19,20)21)24-15(22)6-5-7-16(23)25-14-10-8-13(9-11-14)17(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyPFBHVRMGFSSGLT-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.80
Rot. Bonds6

About 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91693449) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91693449
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C18H29F3O4/c1-12(18(19,20)21)24-15(22)6-5-7-16(23)25-14-10-8-13(9-11-14)17(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyPFBHVRMGFSSGLT-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693710
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700611
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91700612
Glutaric acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700753
Glutaric acid, 3,4-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91704563
Glutaric acid, 3,4-dimethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91704565
Glutaric acid, 3,4-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704672
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, 2-(adamant-1-yl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91715244

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91693449) is 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is PFBHVRMGFSSGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O4/c1-12(18(19,20)21)24-15(22)6-5-7-16(23)25-14-10-8-13(9-11-14)17(2,3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 366.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-tert-butylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91693449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).