[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid

C20H34O5 — CID 174847715

IUPAC[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOCC(OC(C)=O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H28O3.C4H6O2/c1-6-18-10-14(19-11(2)17)13-9-12-7-8-16(13,5)15(12,3)4;1-3(2)4(5)6/h12-14H,6-10H2,1-5H3;1H2,2H3,(H,5,6)
InChIKeyWXNHHLZUFGENGC-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.06
Rot. Bonds6

About [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid

[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid (PubChem CID 174847715) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
PubChem CID174847715
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOCC(OC(C)=O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H28O3.C4H6O2/c1-6-18-10-14(19-11(2)17)13-9-12-7-8-16(13,5)15(12,3)4;1-3(2)4(5)6/h12-14H,6-10H2,1-5H3;1H2,2H3,(H,5,6)
InChIKeyWXNHHLZUFGENGC-UHFFFAOYSA-N
XLogP4.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
CID 174534276
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 21133596
1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid?
The IUPAC name of [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid (CID 174847715) is [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid.
What is the SMILES notation for [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid?
The canonical SMILES for [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCOCC(OC(C)=O)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid?
The InChIKey is WXNHHLZUFGENGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3.C4H6O2/c1-6-18-10-14(19-11(2)17)13-9-12-7-8-16(13,5)15(12,3)4;1-3(2)4(5)6/h12-14H,6-10H2,1-5H3;1H2,2H3,(H,5,6).
What are the key properties of [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid?
[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174847715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).