(E)-5-methoxy-6,6-dimethylhept-3-en-2-one

C10H18O2 — CID 87291648

IUPAC(E)-5-methoxy-6,6-dimethylhept-3-en-2-one
SMILESCOC(/C=C/C(C)=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(11)6-7-9(12-5)10(2,3)4/h6-7,9H,1-5H3/b7-6+
InChIKeyMKFIIDYPEDIFCN-VOTSOKGWSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds3

About (E)-5-methoxy-6,6-dimethylhept-3-en-2-one

(E)-5-methoxy-6,6-dimethylhept-3-en-2-one (PubChem CID 87291648) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-5-methoxy-6,6-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-6,6-dimethylhept-3-en-2-one
PubChem CID87291648
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-5-methoxy-6,6-dimethylhept-3-en-2-one
SMILESCOC(/C=C/C(C)=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(11)6-7-9(12-5)10(2,3)4/h6-7,9H,1-5H3/b7-6+
InChIKeyMKFIIDYPEDIFCN-VOTSOKGWSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-5-methoxy-6,6-dimethylhept-3-en-2-one?
The IUPAC name of (E)-5-methoxy-6,6-dimethylhept-3-en-2-one (CID 87291648) is (E)-5-methoxy-6,6-dimethylhept-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-6,6-dimethylhept-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-6,6-dimethylhept-3-en-2-one is COC(/C=C/C(C)=O)C(C)(C)C.
What is the InChIKey of (E)-5-methoxy-6,6-dimethylhept-3-en-2-one?
The InChIKey is MKFIIDYPEDIFCN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(11)6-7-9(12-5)10(2,3)4/h6-7,9H,1-5H3/b7-6+.
What are the key properties of (E)-5-methoxy-6,6-dimethylhept-3-en-2-one?
(E)-5-methoxy-6,6-dimethylhept-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-6,6-dimethylhept-3-en-2-one is sourced from PubChem (CID 87291648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).