4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol

C16H29O2- — CID 59229176

IUPAC4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol
SMILESC[CH-]CCC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C16H29O2/c1-5-7-9-14-11-15(17)12(3)13(4)16(14)18-10-8-6-2/h5,11-13,15-17H,6-10H2,1-4H3/q-1
InChIKeyQITAOTNWCKUULK-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.75
Rot. Bonds7

About 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol

4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol (PubChem CID 59229176) has the molecular formula C16H29O2- and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol
PubChem CID59229176
Molecular FormulaC16H29O2-
Molecular Weight253.41 g/mol
Exact Mass253.22
IUPAC Name4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol
SMILESC[CH-]CCC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C16H29O2/c1-5-7-9-14-11-15(17)12(3)13(4)16(14)18-10-8-6-2/h5,11-13,15-17H,6-10H2,1-4H3/q-1
InChIKeyQITAOTNWCKUULK-UHFFFAOYSA-N
XLogP3.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol (CID 59229176) is 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol is C[CH-]CCC1=CC(O)C(C)C(C)C1OCCCC.
What is the InChIKey of 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is QITAOTNWCKUULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O2/c1-5-7-9-14-11-15(17)12(3)13(4)16(14)18-10-8-6-2/h5,11-13,15-17H,6-10H2,1-4H3/q-1.
What are the key properties of 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol?
4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 253.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-butyl-5,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 59229176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).