[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate

C16H26O2 — CID 11459375

IUPAC[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate
SMILESC=C1C[C@@](C)(COC(C)=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C16H26O2/c1-11-8-16(5,10-18-12(2)17)7-6-14-13(11)9-15(14,3)4/h13-14H,1,6-10H2,2-5H3/t13-,14-,16+/m1/s1
InChIKeyDQIYNENWJHGCCR-FMKPAKJESA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds2

About [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate

[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate (PubChem CID 11459375) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate
PubChem CID11459375
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate
SMILESC=C1C[C@@](C)(COC(C)=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C16H26O2/c1-11-8-16(5,10-18-12(2)17)7-6-14-13(11)9-15(14,3)4/h13-14H,1,6-10H2,2-5H3/t13-,14-,16+/m1/s1
InChIKeyDQIYNENWJHGCCR-FMKPAKJESA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
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 [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate?
The IUPAC name of [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate (CID 11459375) is [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate.
What is the SMILES notation for [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate?
The canonical SMILES for [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate is C=C1C[C@@](C)(COC(C)=O)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate?
The InChIKey is DQIYNENWJHGCCR-FMKPAKJESA-N. The full InChI is InChI=1S/C16H26O2/c1-11-8-16(5,10-18-12(2)17)7-6-14-13(11)9-15(14,3)4/h13-14H,1,6-10H2,2-5H3/t13-,14-,16+/m1/s1.
What are the key properties of [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate?
[(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R)-4,8,8-trimethyl-2-methylidene-4-bicyclo[5.2.0]nonanyl]methyl acetate is sourced from PubChem (CID 11459375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).