(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C16H26O2 — CID 10399884

IUPAC(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-10-16-11-9-14(18-16)12(2)15(17)13(16)3/h9,11-14H,4-8,10H2,1-3H3/t12-,13-,14+,16-/m0/s1
InChIKeyMPXMSWAMHMBLTC-AYDFFVQHSA-N
MW250.38 g/mol
LogP3.90
Rot. Bonds6

About (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10399884) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10399884
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-10-16-11-9-14(18-16)12(2)15(17)13(16)3/h9,11-14H,4-8,10H2,1-3H3/t12-,13-,14+,16-/m0/s1
InChIKeyMPXMSWAMHMBLTC-AYDFFVQHSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10399884) is (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCCCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MPXMSWAMHMBLTC-AYDFFVQHSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-10-16-11-9-14(18-16)12(2)15(17)13(16)3/h9,11-14H,4-8,10H2,1-3H3/t12-,13-,14+,16-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 250.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10399884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).