5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C22H30F8O4 — CID 91700450

IUPAC5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H30F8O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)34-18(32)11-6-10-17(31)33-14-20(25,26)22(29,30)21(27,28)19(23)24/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3
InChIKeyTZJGDXCTZGFXHQ-UHFFFAOYSA-N
MW510.46 g/mol
LogP6.72
Rot. Bonds15

About 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91700450) has the molecular formula C22H30F8O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91700450
Molecular FormulaC22H30F8O4
Molecular Weight510.46 g/mol
Exact Mass510.20
IUPAC Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H30F8O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)34-18(32)11-6-10-17(31)33-14-20(25,26)22(29,30)21(27,28)19(23)24/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3
InChIKeyTZJGDXCTZGFXHQ-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 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

Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700440
Glutaric acid, (cyclohex-3-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91700438
Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91700439
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91700448
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91700449
[5-Methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
CID 89159780
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
CID 141040087
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
CID 141040090
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl cyclohex-3-ene-1-carboxylate
CID 175549130
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-yl ester
CID 91700472

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91700450) is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is TZJGDXCTZGFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F8O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)34-18(32)11-6-10-17(31)33-14-20(25,26)22(29,30)21(27,28)19(23)24/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3.
What are the key properties of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 510.46 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91700450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).