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

C19H32O2 — CID 114458340

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CC1CCCCCC1)C2
InChIInChI=1S/C19H32O2/c1-18(2)15-10-11-19(18,3)16(13-15)21-17(20)12-14-8-6-4-5-7-9-14/h14-16H,4-13H2,1-3H3
InChIKeyHJQUNCKRILRRAV-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.10
Rot. Bonds3

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate (PubChem CID 114458340) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
PubChem CID114458340
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CC1CCCCCC1)C2
InChIInChI=1S/C19H32O2/c1-18(2)15-10-11-19(18,3)16(13-15)21-17(20)12-14-8-6-4-5-7-9-14/h14-16H,4-13H2,1-3H3
InChIKeyHJQUNCKRILRRAV-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate (CID 114458340) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate is CC1(C)C2CCC1(C)C(OC(=O)CC1CCCCCC1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate?
The InChIKey is HJQUNCKRILRRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-18(2)15-10-11-19(18,3)16(13-15)21-17(20)12-14-8-6-4-5-7-9-14/h14-16H,4-13H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate has a molecular weight of 292.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate is sourced from PubChem (CID 114458340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).