ethyl 4-(1-adamantyl)-2-methylidenebutanoate

C17H26O2 — CID 162407090

IUPACethyl 4-(1-adamantyl)-2-methylidenebutanoate
SMILESC=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-19-16(18)12(2)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3
InChIKeyDEWMPXUMRUKRSS-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds5

About ethyl 4-(1-adamantyl)-2-methylidenebutanoate

ethyl 4-(1-adamantyl)-2-methylidenebutanoate (PubChem CID 162407090) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 4-(1-adamantyl)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantyl)-2-methylidenebutanoate
PubChem CID162407090
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 4-(1-adamantyl)-2-methylidenebutanoate
SMILESC=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-19-16(18)12(2)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3
InChIKeyDEWMPXUMRUKRSS-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 ethyl 4-(1-adamantyl)-2-methylidenebutanoate?
The IUPAC name of ethyl 4-(1-adamantyl)-2-methylidenebutanoate (CID 162407090) is ethyl 4-(1-adamantyl)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-(1-adamantyl)-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-(1-adamantyl)-2-methylidenebutanoate is C=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 4-(1-adamantyl)-2-methylidenebutanoate?
The InChIKey is DEWMPXUMRUKRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-19-16(18)12(2)4-5-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-11H2,1H3.
What are the key properties of ethyl 4-(1-adamantyl)-2-methylidenebutanoate?
ethyl 4-(1-adamantyl)-2-methylidenebutanoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantyl)-2-methylidenebutanoate is sourced from PubChem (CID 162407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).