(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate

C18H30O3 — CID 163644349

IUPAC(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)CCCCCOC(=O)C1CC2CCC1C2
InChIInChI=1S/C18H30O3/c1-18(2,3)16(19)7-5-4-6-10-21-17(20)15-12-13-8-9-14(15)11-13/h13-15H,4-12H2,1-3H3
InChIKeyIGYRVJLDACTQLD-UHFFFAOYSA-N
MW294.43 g/mol
LogP4.14
Rot. Bonds7

About (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate

(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163644349) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID163644349
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)CCCCCOC(=O)C1CC2CCC1C2
InChIInChI=1S/C18H30O3/c1-18(2,3)16(19)7-5-4-6-10-21-17(20)15-12-13-8-9-14(15)11-13/h13-15H,4-12H2,1-3H3
InChIKeyIGYRVJLDACTQLD-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate (CID 163644349) is (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)C(=O)CCCCCOC(=O)C1CC2CCC1C2.
What is the InChIKey of (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IGYRVJLDACTQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-18(2,3)16(19)7-5-4-6-10-21-17(20)15-12-13-8-9-14(15)11-13/h13-15H,4-12H2,1-3H3.
What are the key properties of (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate?
(7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 294.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163644349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).