3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol

C21H34O — CID 174328969

IUPAC3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol
SMILESCC(C)(C)C1CC2CC2C1.CCCCCc1ccc(O)cc1
InChIInChI=1S/C11H16O.C10H18/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-10(2,3)9-5-7-4-8(7)6-9/h6-9,12H,2-5H2,1H3;7-9H,4-6H2,1-3H3
InChIKeyPTUXHHGHYVGAIP-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.20
Rot. Bonds4

About 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol

3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol (PubChem CID 174328969) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol.

Molecular Properties

Compound Name3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol
PubChem CID174328969
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol
SMILESCC(C)(C)C1CC2CC2C1.CCCCCc1ccc(O)cc1
InChIInChI=1S/C11H16O.C10H18/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-10(2,3)9-5-7-4-8(7)6-9/h6-9,12H,2-5H2,1H3;7-9H,4-6H2,1-3H3
InChIKeyPTUXHHGHYVGAIP-UHFFFAOYSA-N
XLogP6.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
nickel;4-octylphenol
CID 87833867
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
4-butylphenol;tungsten
CID 174758928

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol?
The IUPAC name of 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol (CID 174328969) is 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol.
What is the SMILES notation for 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol?
The canonical SMILES for 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol is CC(C)(C)C1CC2CC2C1.CCCCCc1ccc(O)cc1.
What is the InChIKey of 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol?
The InChIKey is PTUXHHGHYVGAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H18/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-10(2,3)9-5-7-4-8(7)6-9/h6-9,12H,2-5H2,1H3;7-9H,4-6H2,1-3H3.
What are the key properties of 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol?
3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol has a molecular weight of 302.50 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[3.1.0]hexane;4-pentylphenol is sourced from PubChem (CID 174328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).