5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione

C16H26O3 — CID 122385042

IUPAC5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione
SMILESCCCCCC1=C(OC)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H26O3/c1-7-8-9-10-11-12(17)15(2,3)14(18)16(4,5)13(11)19-6/h7-10H2,1-6H3
InChIKeyRFDZJBZLCMHVAX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds5

About 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione

5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione (PubChem CID 122385042) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione
PubChem CID122385042
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione
SMILESCCCCCC1=C(OC)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H26O3/c1-7-8-9-10-11-12(17)15(2,3)14(18)16(4,5)13(11)19-6/h7-10H2,1-6H3
InChIKeyRFDZJBZLCMHVAX-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
CID 10375944
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
CID 158073082
3-amino-4-pentylpyrrole-2,5-dione
CID 174783559
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
5,5-dimethyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one
CID 46848658

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione (CID 122385042) is 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione is CCCCCC1=C(OC)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione?
The InChIKey is RFDZJBZLCMHVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-7-8-9-10-11-12(17)15(2,3)14(18)16(4,5)13(11)19-6/h7-10H2,1-6H3.
What are the key properties of 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione?
5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione has a molecular weight of 266.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 122385042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).