1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H25F3O4 — CID 91714798

IUPAC1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-10(18(19,20)21)24-15(22)3-2-4-16(23)25-17-13-6-11-5-12(8-13)9-14(17)7-11/h10-14,17H,2-9H2,1H3
InChIKeyNIBDUPSXRREGPZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.02
Rot. Bonds6

About 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91714798) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91714798
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-10(18(19,20)21)24-15(22)3-2-4-16(23)25-17-13-6-11-5-12(8-13)9-14(17)7-11/h10-14,17H,2-9H2,1H3
InChIKeyNIBDUPSXRREGPZ-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91714798) is 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is NIBDUPSXRREGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-10(18(19,20)21)24-15(22)3-2-4-16(23)25-17-13-6-11-5-12(8-13)9-14(17)7-11/h10-14,17H,2-9H2,1H3.
What are the key properties of 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 362.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91714798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).