[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate

C16H22F2O3 — CID 58887037

IUPAC[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(OC12CC3CC(CC(C3)C1)C2)C(F)F
InChIInChI=1S/C16H22F2O3/c1-3-13(19)20-15(2,14(17)18)21-16-7-10-4-11(8-16)6-12(5-10)9-16/h3,10-12,14H,1,4-9H2,2H3
InChIKeyQVZWJOYKVBVCGJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.68
Rot. Bonds5

About [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate

[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate (PubChem CID 58887037) has the molecular formula C16H22F2O3 and a molecular weight of 300.34 g/mol. Its IUPAC name is [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate
PubChem CID58887037
Molecular FormulaC16H22F2O3
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(OC12CC3CC(CC(C3)C1)C2)C(F)F
InChIInChI=1S/C16H22F2O3/c1-3-13(19)20-15(2,14(17)18)21-16-7-10-4-11(8-16)6-12(5-10)9-16/h3,10-12,14H,1,4-9H2,2H3
InChIKeyQVZWJOYKVBVCGJ-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate?
The IUPAC name of [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate (CID 58887037) is [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate?
The canonical SMILES for [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(OC12CC3CC(CC(C3)C1)C2)C(F)F.
What is the InChIKey of [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate?
The InChIKey is QVZWJOYKVBVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O3/c1-3-13(19)20-15(2,14(17)18)21-16-7-10-4-11(8-16)6-12(5-10)9-16/h3,10-12,14H,1,4-9H2,2H3.
What are the key properties of [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate?
[2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate has a molecular weight of 300.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyloxy)-1,1-difluoropropan-2-yl] prop-2-enoate is sourced from PubChem (CID 58887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).