5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C15H24O2 — CID 18320238

IUPAC5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCCCC
InChIInChI=1S/C15H24O2/c1-5-6-7-8-11-17-14-12(2)13(16)9-10-15(14,3)4/h9-10,14H,2,5-8,11H2,1,3-4H3
InChIKeyGBDJOAIWSFLJCN-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds6

About 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320238) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320238
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCCCC
InChIInChI=1S/C15H24O2/c1-5-6-7-8-11-17-14-12(2)13(16)9-10-15(14,3)4/h9-10,14H,2,5-8,11H2,1,3-4H3
InChIKeyGBDJOAIWSFLJCN-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320238) is 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1OCCCCCC.
What is the InChIKey of 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is GBDJOAIWSFLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-7-8-11-17-14-12(2)13(16)9-10-15(14,3)4/h9-10,14H,2,5-8,11H2,1,3-4H3.
What are the key properties of 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).