(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

C16H28O3 — CID 59503155

IUPAC(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCOC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C16H28O3/c1-6-11(2)14(17)19-10-18-13-9-16(5)8-7-12(13)15(16,3)4/h11-13H,6-10H2,1-5H3
InChIKeyCKPXODDZXIDKRB-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.76
Rot. Bonds5

About (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (PubChem CID 59503155) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.

Molecular Properties

Compound Name(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
PubChem CID59503155
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCOC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C16H28O3/c1-6-11(2)14(17)19-10-18-13-9-16(5)8-7-12(13)15(16,3)4/h11-13H,6-10H2,1-5H3
InChIKeyCKPXODDZXIDKRB-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The IUPAC name of (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (CID 59503155) is (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.
What is the SMILES notation for (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The canonical SMILES for (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate is CCC(C)C(=O)OCOC1CC2(C)CCC1C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
The InChIKey is CKPXODDZXIDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-11(2)14(17)19-10-18-13-9-16(5)8-7-12(13)15(16,3)4/h11-13H,6-10H2,1-5H3.
What are the key properties of (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?
(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate has a molecular weight of 268.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate is sourced from PubChem (CID 59503155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).