2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate

C18H28F2O3 — CID 58185921

IUPAC2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate
SMILESCCCCC1(O)C2CC3CC(C2)C(C(=O)OCC(C)(F)F)C1C3
InChIInChI=1S/C18H28F2O3/c1-3-4-5-18(22)13-7-11-6-12(9-13)15(14(18)8-11)16(21)23-10-17(2,19)20/h11-15,22H,3-10H2,1-2H3
InChIKeyHDXBBCFPHAUNLU-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.79
Rot. Bonds6

About 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate

2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate (PubChem CID 58185921) has the molecular formula C18H28F2O3 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate
PubChem CID58185921
Molecular FormulaC18H28F2O3
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate
SMILESCCCCC1(O)C2CC3CC(C2)C(C(=O)OCC(C)(F)F)C1C3
InChIInChI=1S/C18H28F2O3/c1-3-4-5-18(22)13-7-11-6-12(9-13)15(14(18)8-11)16(21)23-10-17(2,19)20/h11-15,22H,3-10H2,1-2H3
InChIKeyHDXBBCFPHAUNLU-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate?
The IUPAC name of 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate (CID 58185921) is 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate is CCCCC1(O)C2CC3CC(C2)C(C(=O)OCC(C)(F)F)C1C3.
What is the InChIKey of 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate?
The InChIKey is HDXBBCFPHAUNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O3/c1-3-4-5-18(22)13-7-11-6-12(9-13)15(14(18)8-11)16(21)23-10-17(2,19)20/h11-15,22H,3-10H2,1-2H3.
What are the key properties of 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate?
2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 4-butyl-4-hydroxyadamantane-2-carboxylate is sourced from PubChem (CID 58185921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).