1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane

C22H40O — CID 143233637

IUPAC1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane
SMILESC=CCOC1CCC(C(C)(C)C2CCCC(C(C)(C)C)C2)CC1
InChIInChI=1S/C22H40O/c1-7-15-23-20-13-11-17(12-14-20)22(5,6)19-10-8-9-18(16-19)21(2,3)4/h7,17-20H,1,8-16H2,2-6H3
InChIKeyBOFPTBSNIWIUHT-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.63
Rot. Bonds5

About 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane

1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane (PubChem CID 143233637) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane
PubChem CID143233637
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane
SMILESC=CCOC1CCC(C(C)(C)C2CCCC(C(C)(C)C)C2)CC1
InChIInChI=1S/C22H40O/c1-7-15-23-20-13-11-17(12-14-20)22(5,6)19-10-8-9-18(16-19)21(2,3)4/h7,17-20H,1,8-16H2,2-6H3
InChIKeyBOFPTBSNIWIUHT-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane?
The IUPAC name of 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane (CID 143233637) is 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane?
The canonical SMILES for 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane is C=CCOC1CCC(C(C)(C)C2CCCC(C(C)(C)C)C2)CC1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane?
The InChIKey is BOFPTBSNIWIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-7-15-23-20-13-11-17(12-14-20)22(5,6)19-10-8-9-18(16-19)21(2,3)4/h7,17-20H,1,8-16H2,2-6H3.
What are the key properties of 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane?
1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-prop-2-enoxycyclohexyl)propan-2-yl]cyclohexane is sourced from PubChem (CID 143233637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).