1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate

C19H30O2 — CID 66623958

IUPAC1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-12(13(2)18(3,4)5)17(20)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-16H,1,6-11H2,2-5H3
InChIKeyLCXYBRGNUBEFDY-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.74
Rot. Bonds3

About 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate

1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate (PubChem CID 66623958) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate.

Molecular Properties

Compound Name1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate
PubChem CID66623958
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-12(13(2)18(3,4)5)17(20)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-16H,1,6-11H2,2-5H3
InChIKeyLCXYBRGNUBEFDY-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate?
The IUPAC name of 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate (CID 66623958) is 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate.
What is the SMILES notation for 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate?
The canonical SMILES for 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate is C=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)C(C)(C)C.
What is the InChIKey of 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate?
The InChIKey is LCXYBRGNUBEFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-12(13(2)18(3,4)5)17(20)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h13-16H,1,6-11H2,2-5H3.
What are the key properties of 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate?
1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate has a molecular weight of 290.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,4,4-trimethyl-2-methylidenepentanoate is sourced from PubChem (CID 66623958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).