3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H26O2 — CID 155012053

IUPAC3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCC(C)(CC)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-4-6-9-16(3,5-2)18-15(17)14-11-12-7-8-13(14)10-12/h7-8,12-14H,4-6,9-11H2,1-3H3
InChIKeyNMRPTUJNJYKYKX-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds6

About 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012053) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012053
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCC(C)(CC)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-4-6-9-16(3,5-2)18-15(17)14-11-12-7-8-13(14)10-12/h7-8,12-14H,4-6,9-11H2,1-3H3
InChIKeyNMRPTUJNJYKYKX-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012053) is 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCC(C)(CC)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NMRPTUJNJYKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-6-9-16(3,5-2)18-15(17)14-11-12-7-8-13(14)10-12/h7-8,12-14H,4-6,9-11H2,1-3H3.
What are the key properties of 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).