[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate

C17H26F2O6 — CID 134590528

IUPAC[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC(C)(O)CC(CC)(C(=O)OC(COC=O)COC(C)(F)F)C1
InChIInChI=1S/C17H26F2O6/c1-5-17(7-12(2)6-15(3,22)10-17)14(21)25-13(8-23-11-20)9-24-16(4,18)19/h11,13,22H,2,5-10H2,1,3-4H3
InChIKeyIUWGDQNTACEXLH-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.59
Rot. Bonds9

About [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate

[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate (PubChem CID 134590528) has the molecular formula C17H26F2O6 and a molecular weight of 364.39 g/mol. Its IUPAC name is [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate
PubChem CID134590528
Molecular FormulaC17H26F2O6
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Name[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC(C)(O)CC(CC)(C(=O)OC(COC=O)COC(C)(F)F)C1
InChIInChI=1S/C17H26F2O6/c1-5-17(7-12(2)6-15(3,22)10-17)14(21)25-13(8-23-11-20)9-24-16(4,18)19/h11,13,22H,2,5-10H2,1,3-4H3
InChIKeyIUWGDQNTACEXLH-UHFFFAOYSA-N
XLogP2.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
CID 157416583
3-(tert-butylamino)-3-ethyl-1-methyl-5-methylidenecyclohexan-1-ol
CID 139319943
[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
CID 89280250
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
CID 166866682
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
CID 20668050
1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
CID 146641183
2,3-diformyloxypropyl acetate
CID 14344247
sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
CID 165069050
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate?
The IUPAC name of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate (CID 134590528) is [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate is C=C1CC(C)(O)CC(CC)(C(=O)OC(COC=O)COC(C)(F)F)C1.
What is the InChIKey of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate?
The InChIKey is IUWGDQNTACEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O6/c1-5-17(7-12(2)6-15(3,22)10-17)14(21)25-13(8-23-11-20)9-24-16(4,18)19/h11,13,22H,2,5-10H2,1,3-4H3.
What are the key properties of [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate?
[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 1-ethyl-3-hydroxy-3-methyl-5-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 134590528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).