ethyl 2-(2-adamantylmethyl)prop-2-enoate

C16H24O2 — CID 122513711

IUPACethyl 2-(2-adamantylmethyl)prop-2-enoate
SMILESC=C(CC1C2CC3CC(C2)CC1C3)C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-18-16(17)10(2)4-15-13-6-11-5-12(8-13)9-14(15)7-11/h11-15H,2-9H2,1H3
InChIKeyGNXHDBVTJBCRCK-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds4

About ethyl 2-(2-adamantylmethyl)prop-2-enoate

ethyl 2-(2-adamantylmethyl)prop-2-enoate (PubChem CID 122513711) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 2-(2-adamantylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-adamantylmethyl)prop-2-enoate
PubChem CID122513711
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 2-(2-adamantylmethyl)prop-2-enoate
SMILESC=C(CC1C2CC3CC(C2)CC1C3)C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-18-16(17)10(2)4-15-13-6-11-5-12(8-13)9-14(15)7-11/h11-15H,2-9H2,1H3
InChIKeyGNXHDBVTJBCRCK-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
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 2-(2-adamantylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-adamantylmethyl)prop-2-enoate (CID 122513711) is ethyl 2-(2-adamantylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-adamantylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-adamantylmethyl)prop-2-enoate is C=C(CC1C2CC3CC(C2)CC1C3)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-adamantylmethyl)prop-2-enoate?
The InChIKey is GNXHDBVTJBCRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-18-16(17)10(2)4-15-13-6-11-5-12(8-13)9-14(15)7-11/h11-15H,2-9H2,1H3.
What are the key properties of ethyl 2-(2-adamantylmethyl)prop-2-enoate?
ethyl 2-(2-adamantylmethyl)prop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-adamantylmethyl)prop-2-enoate is sourced from PubChem (CID 122513711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).