4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one

C14H22O2 — CID 18320364

IUPAC4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCCC
InChIInChI=1S/C14H22O2/c1-5-6-7-10-16-13-11(2)12(15)8-9-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3
InChIKeyYVOZOJBEZXDXJO-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds5

About 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one (PubChem CID 18320364) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
PubChem CID18320364
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCCC
InChIInChI=1S/C14H22O2/c1-5-6-7-10-16-13-11(2)12(15)8-9-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3
InChIKeyYVOZOJBEZXDXJO-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one (CID 18320364) is 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1OCCCCC.
What is the InChIKey of 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one?
The InChIKey is YVOZOJBEZXDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-7-10-16-13-11(2)12(15)8-9-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3.
What are the key properties of 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one is sourced from PubChem (CID 18320364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).