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

C15H24O2 — CID 18320265

IUPAC3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(OCCCCCC)=CC1=O
InChIInChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-13(16)12(2)11-15(14,3)4/h10H,2,5-9,11H2,1,3-4H3
InChIKeyGCGDGZWJLCHEDT-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds6

About 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320265) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320265
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(OCCCCCC)=CC1=O
InChIInChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-13(16)12(2)11-15(14,3)4/h10H,2,5-9,11H2,1,3-4H3
InChIKeyGCGDGZWJLCHEDT-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320265) is 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(OCCCCCC)=CC1=O.
What is the InChIKey of 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is GCGDGZWJLCHEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-13(16)12(2)11-15(14,3)4/h10H,2,5-9,11H2,1,3-4H3.
What are the key properties of 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).