2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C18H28O3 — CID 177021536

IUPAC2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC[C@@H](C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-6-7-10-21-11-12(2)8-9-16-15(5)17(19)13(3)14(4)18(16)20/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyKDKQVCNPGJJNRT-LBPRGKRZSA-N
MW292.42 g/mol
LogP4.02
Rot. Bonds8

About 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 177021536) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID177021536
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC[C@@H](C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-6-7-10-21-11-12(2)8-9-16-15(5)17(19)13(3)14(4)18(16)20/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyKDKQVCNPGJJNRT-LBPRGKRZSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

(2S)-1-butoxy-3-methoxy-2-methylpropane
CID 90383590
3-(2-methylhexoxy)propan-1-ol
CID 134975986
2-butoxy-N-[2-(2-methylpentoxy)ethyl]ethanamine
CID 103285765
1-[2-(2-ethoxyethoxy)ethoxy]-2-methylhexane
CID 59128190
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol
CID 104568101
(2S)-5-butoxy-2,4-dimethylpentanal
CID 89205159
6-(2-methylpentoxy)hexane-1-sulfonyl chloride
CID 103285980
2-(2-methylpentoxy)ethanamine
CID 62343431
4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 163903804
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
CID 157055497
(2S)-1-butoxypropan-2-ol
CID 54289557
N-(3-butoxy-2-methylpropyl)acetamide
CID 134356705

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 177021536) is 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCCCOC[C@@H](C)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KDKQVCNPGJJNRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-7-10-21-11-12(2)8-9-16-15(5)17(19)13(3)14(4)18(16)20/h12H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-butoxy-3-methylbutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177021536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).