ethyl 2-(1-adamantylmethyl)prop-2-enoate

C16H24O2 — CID 10966862

IUPACethyl 2-(1-adamantylmethyl)prop-2-enoate
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-18-15(17)11(2)7-16-8-12-4-13(9-16)6-14(5-12)10-16/h12-14H,2-10H2,1H3
InChIKeyLMRLBTNTOWLRSV-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-(1-adamantylmethyl)prop-2-enoate

ethyl 2-(1-adamantylmethyl)prop-2-enoate (PubChem CID 10966862) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 2-(1-adamantylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylmethyl)prop-2-enoate
PubChem CID10966862
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 2-(1-adamantylmethyl)prop-2-enoate
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-18-15(17)11(2)7-16-8-12-4-13(9-16)6-14(5-12)10-16/h12-14H,2-10H2,1H3
InChIKeyLMRLBTNTOWLRSV-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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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Related Compounds

1-Adamantanecarboxylic acid, 2-propenyl ester
CID 584872
Ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate
CID 15656365
1-Carbomethoxy-3-adamantyl methacrylate
CID 21996777
Ethyl 2-(2-adamantylmethyl)prop-2-enoate
CID 122513711
2,2-Difluoroethyl 3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carboxylate
CID 117768005
2,2-Difluoropropyl 4-methylideneadamantane-1-carboxylate
CID 118068797
[2,2,3,3-Tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 122501785
[2,2-Difluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 122501796
[3-(3-Methyl-2-oxobut-3-enyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 169837396
Methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate
CID 175603287
Methyl 2-[3,5-bis(trifluoromethyl)-1-adamantyl]prop-2-enoate
CID 176031958
Citronellyl 1-adamantylmethanoate
CID 12114874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1-adamantylmethyl)prop-2-enoate (CID 10966862) is ethyl 2-(1-adamantylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1-adamantylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1-adamantylmethyl)prop-2-enoate is C=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-adamantylmethyl)prop-2-enoate?
The InChIKey is LMRLBTNTOWLRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-18-15(17)11(2)7-16-8-12-4-13(9-16)6-14(5-12)10-16/h12-14H,2-10H2,1H3.
What are the key properties of ethyl 2-(1-adamantylmethyl)prop-2-enoate?
ethyl 2-(1-adamantylmethyl)prop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylmethyl)prop-2-enoate is sourced from PubChem (CID 10966862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).