1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C15H21F3O4 — CID 91700438

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h2-3,11-12H,4-10H2,1H3
InChIKeySFSSQDJQFLXWMA-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.55
Rot. Bonds7

About 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91700438) has the molecular formula C15H21F3O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91700438
Molecular FormulaC15H21F3O4
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h2-3,11-12H,4-10H2,1H3
InChIKeySFSSQDJQFLXWMA-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700440
2,2,2-trifluoroethyl (1S)-cyclohex-3-ene-1-carboxylate
CID 11535807
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
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
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700450
2,2,2-Trifluoroethyl cyclohex-3-ene-1-carboxylate
CID 72998708
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-4-enyl ester
CID 91694513
2,2,2-trifluoroethyl (1R)-cyclohex-3-ene-1-carboxylate
CID 101247939
Tert-butyl 1-(difluoromethyl)-6-(2-ethoxy-2-oxoethyl)cyclohexa-2,4-diene-1-carboxylate
CID 145801512

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91700438) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCC1CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is SFSSQDJQFLXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O4/c1-11(15(16,17)18)22-14(20)9-5-8-13(19)21-10-12-6-3-2-4-7-12/h2-3,11-12H,4-10H2,1H3.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 322.32 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91700438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).