(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate

C15H21O2- — CID 73425554

IUPAC(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate
SMILESC/C(=C\C1(C)C2CC3CC(C2)CC1C3)C(=O)[O-]
InChIInChI=1S/C15H22O2/c1-9(14(16)17)8-15(2)12-4-10-3-11(6-12)7-13(15)5-10/h8,10-13H,3-7H2,1-2H3,(H,16,17)/p-1/b9-8+
InChIKeyQSCWXXFUEZLVOQ-CMDGGOBGSA-M
MW233.33 g/mol
LogP2.14
Rot. Bonds2

About (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate

(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate (PubChem CID 73425554) has the molecular formula C15H21O2- and a molecular weight of 233.33 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate
PubChem CID73425554
Molecular FormulaC15H21O2-
Molecular Weight233.33 g/mol
Exact Mass233.15
IUPAC Name(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate
SMILESC/C(=C\C1(C)C2CC3CC(C2)CC1C3)C(=O)[O-]
InChIInChI=1S/C15H22O2/c1-9(14(16)17)8-15(2)12-4-10-3-11(6-12)7-13(15)5-10/h8,10-13H,3-7H2,1-2H3,(H,16,17)/p-1/b9-8+
InChIKeyQSCWXXFUEZLVOQ-CMDGGOBGSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.14
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 (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate?
The IUPAC name of (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate (CID 73425554) is (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate.
What is the SMILES notation for (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate?
The canonical SMILES for (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate is C/C(=C\C1(C)C2CC3CC(C2)CC1C3)C(=O)[O-].
What is the InChIKey of (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate?
The InChIKey is QSCWXXFUEZLVOQ-CMDGGOBGSA-M. The full InChI is InChI=1S/C15H22O2/c1-9(14(16)17)8-15(2)12-4-10-3-11(6-12)7-13(15)5-10/h8,10-13H,3-7H2,1-2H3,(H,16,17)/p-1/b9-8+.
What are the key properties of (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate?
(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate has a molecular weight of 233.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate is sourced from PubChem (CID 73425554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).