4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile

C15H23NO — CID 43292800

IUPAC4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
SMILESC#CCOC1CC(C(C)(C)CC)CCC1C#N
InChIInChI=1S/C15H23NO/c1-5-9-17-14-10-13(15(3,4)6-2)8-7-12(14)11-16/h1,12-14H,6-10H2,2-4H3
InChIKeyVHTTWUFVBGNTJM-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.38
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile (PubChem CID 43292800) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
PubChem CID43292800
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile
SMILESC#CCOC1CC(C(C)(C)CC)CCC1C#N
InChIInChI=1S/C15H23NO/c1-5-9-17-14-10-13(15(3,4)6-2)8-7-12(14)11-16/h1,12-14H,6-10H2,2-4H3
InChIKeyVHTTWUFVBGNTJM-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile (CID 43292800) is 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile is C#CCOC1CC(C(C)(C)CC)CCC1C#N.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile?
The InChIKey is VHTTWUFVBGNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-5-9-17-14-10-13(15(3,4)6-2)8-7-12(14)11-16/h1,12-14H,6-10H2,2-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile has a molecular weight of 233.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-prop-2-ynoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 43292800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).