1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene

C16H28O — CID 134285425

IUPAC1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
SMILESCC1=CC(CCCCCCOC(C)(C)C)=CC1
InChIInChI=1S/C16H28O/c1-14-10-11-15(13-14)9-7-5-6-8-12-17-16(2,3)4/h11,13H,5-10,12H2,1-4H3
InChIKeyXHCWIDZRCKZSPY-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.03
Rot. Bonds7

About 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene

1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene (PubChem CID 134285425) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
PubChem CID134285425
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
SMILESCC1=CC(CCCCCCOC(C)(C)C)=CC1
InChIInChI=1S/C16H28O/c1-14-10-11-15(13-14)9-7-5-6-8-12-17-16(2,3)4/h11,13H,5-10,12H2,1-4H3
InChIKeyXHCWIDZRCKZSPY-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The IUPAC name of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene (CID 134285425) is 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene is CC1=CC(CCCCCCOC(C)(C)C)=CC1.
What is the InChIKey of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
The InChIKey is XHCWIDZRCKZSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-14-10-11-15(13-14)9-7-5-6-8-12-17-16(2,3)4/h11,13H,5-10,12H2,1-4H3.
What are the key properties of 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene?
1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene has a molecular weight of 236.40 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene is sourced from PubChem (CID 134285425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).