(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one

C16H26O — CID 23310151

IUPAC(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)CC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C16H26O/c1-11(2)7-6-8-12-13-9-10-16(5,14(12)17)15(13,3)4/h8,11,13H,6-7,9-10H2,1-5H3/b12-8+/t13-,16-/m0/s1
InChIKeyDTJZROOJTHRHMV-ARRLWOLASA-N
MW234.38 g/mol
LogP4.37
Rot. Bonds3

About (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one

(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one (PubChem CID 23310151) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
PubChem CID23310151
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)CC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C16H26O/c1-11(2)7-6-8-12-13-9-10-16(5,14(12)17)15(13,3)4/h8,11,13H,6-7,9-10H2,1-5H3/b12-8+/t13-,16-/m0/s1
InChIKeyDTJZROOJTHRHMV-ARRLWOLASA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one (CID 23310151) is (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one is CC(C)CC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one?
The InChIKey is DTJZROOJTHRHMV-ARRLWOLASA-N. The full InChI is InChI=1S/C16H26O/c1-11(2)7-6-8-12-13-9-10-16(5,14(12)17)15(13,3)4/h8,11,13H,6-7,9-10H2,1-5H3/b12-8+/t13-,16-/m0/s1.
What are the key properties of (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one?
(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one has a molecular weight of 234.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23310151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).