(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate

C16H22O2 — CID 163748414

IUPAC(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC4(C2)CC41C3
InChIInChI=1S/C16H22O2/c1-4-16(18-13(17)10(2)3)12-5-11-6-14(8-12)9-15(14,16)7-11/h11-12H,2,4-9H2,1,3H3
InChIKeyLNWOUJBHZIBVNK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.46
Rot. Bonds3

About (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate

(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate (PubChem CID 163748414) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
PubChem CID163748414
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC4(C2)CC41C3
InChIInChI=1S/C16H22O2/c1-4-16(18-13(17)10(2)3)12-5-11-6-14(8-12)9-15(14,16)7-11/h11-12H,2,4-9H2,1,3H3
InChIKeyLNWOUJBHZIBVNK-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.46
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

[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
CID 66612867
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
CID 164546618
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate (CID 163748414) is (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2CC3CC4(C2)CC41C3.
What is the InChIKey of (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate?
The InChIKey is LNWOUJBHZIBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-16(18-13(17)10(2)3)12-5-11-6-14(8-12)9-15(14,16)7-11/h11-12H,2,4-9H2,1,3H3.
What are the key properties of (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate?
(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 163748414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).