(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate

C15H26O3 — CID 78925584

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
SMILESCCOCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H26O3/c1-5-17-9-7-13(16)18-12-10-11-6-8-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3
InChIKeyPPDWVCMWLFYYPC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.17
Rot. Bonds5

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate (PubChem CID 78925584) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
PubChem CID78925584
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
SMILESCCOCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H26O3/c1-5-17-9-7-13(16)18-12-10-11-6-8-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3
InChIKeyPPDWVCMWLFYYPC-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
CID 174476747
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate (CID 78925584) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate is CCOCCC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate?
The InChIKey is PPDWVCMWLFYYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-17-9-7-13(16)18-12-10-11-6-8-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate has a molecular weight of 254.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate is sourced from PubChem (CID 78925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).