5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene

C16H27O- — CID 59229420

IUPAC5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene
SMILES[CH2-]CC(C)CCC1=CC=C(C)C(C)C1OCC
InChIInChI=1S/C16H27O/c1-6-12(3)8-10-15-11-9-13(4)14(5)16(15)17-7-2/h9,11-12,14,16H,1,6-8,10H2,2-5H3/q-1
InChIKeyZFWJDINQQRYFAI-UHFFFAOYSA-N
MW235.39 g/mol
LogP4.55
Rot. Bonds6

About 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene

5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene (PubChem CID 59229420) has the molecular formula C16H27O- and a molecular weight of 235.39 g/mol. Its IUPAC name is 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene
PubChem CID59229420
Molecular FormulaC16H27O-
Molecular Weight235.39 g/mol
Exact Mass235.21
IUPAC Name5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene
SMILES[CH2-]CC(C)CCC1=CC=C(C)C(C)C1OCC
InChIInChI=1S/C16H27O/c1-6-12(3)8-10-15-11-9-13(4)14(5)16(15)17-7-2/h9,11-12,14,16H,1,6-8,10H2,2-5H3/q-1
InChIKeyZFWJDINQQRYFAI-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2H-Pyran, 3,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990786
Bisabolene oxide
CID 56842615
(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
1-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
1-(1-Methoxy-1-methylethyl)-4-methyl-1-cyclohexene
CID 377296
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
(4aS,7R,8aR)-3-ethenyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-chromene
CID 44433591
(2S,4S,4aS,8aS)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 15484403
(2S,4S,5R)-4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene
CID 162941234
(2R,5S)-2-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-prop-1-en-2-yloxolane
CID 163046295
Lanceoloxide
CID 91749733

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene (CID 59229420) is 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene is [CH2-]CC(C)CCC1=CC=C(C)C(C)C1OCC.
What is the InChIKey of 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene?
The InChIKey is ZFWJDINQQRYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O/c1-6-12(3)8-10-15-11-9-13(4)14(5)16(15)17-7-2/h9,11-12,14,16H,1,6-8,10H2,2-5H3/q-1.
What are the key properties of 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene?
5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene has a molecular weight of 235.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,6-dimethyl-4-(3-methylpentyl)cyclohexa-1,3-diene is sourced from PubChem (CID 59229420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).