3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane

C14H26 — CID 58624457

IUPAC3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1CC2C(CC1C(C)(C)C)C2(C)C
InChIInChI=1S/C14H26/c1-9-7-11-12(14(11,5)6)8-10(9)13(2,3)4/h9-12H,7-8H2,1-6H3
InChIKeyHGOUSEWFGKKMRZ-UHFFFAOYSA-N
MW194.36 g/mol
LogP4.35
Rot. Bonds

About 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane

3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane (PubChem CID 58624457) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane
PubChem CID58624457
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane
SMILESCC1CC2C(CC1C(C)(C)C)C2(C)C
InChIInChI=1S/C14H26/c1-9-7-11-12(14(11,5)6)8-10(9)13(2,3)4/h9-12H,7-8H2,1-6H3
InChIKeyHGOUSEWFGKKMRZ-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Carane
CID 79043
1-Isopropyl-1,4,5-trimethylcyclohexane
CID 252330
Bicyclo(4.1.0)heptane, 3,7,7-trimethyl-, (1alpha,3alpha,6alpha)-
CID 12302439
1,1,3,4-Tetramethylcyclohexane
CID 15102861
Tetracyclo(6.1.0.02,4.05,7)nonane, 3,3,6,6,9,9-hexamethyl-, (1alpha,2alpha,4alpha,5beta,7beta,8alpha)-
CID 142890
1-Methylbicyclo(4.1.0)heptane
CID 137602
2,4a,8,8-Tetramethyldecahydrocyclopropa[d]naphthalene
CID 579617
cis-Carane
CID 12302437
Aristolane
CID 6857473
4-Methylspiro[2.5]octane
CID 15329636
2-t-Butyl-4-methyl-1-isopropylcyclohexane
CID 22089335
1,2-Dimethyl-4-(t-butyl)-cyclohexane
CID 54196830

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The IUPAC name of 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane (CID 58624457) is 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane.
What is the SMILES notation for 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The canonical SMILES for 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane is CC1CC2C(CC1C(C)(C)C)C2(C)C.
What is the InChIKey of 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
The InChIKey is HGOUSEWFGKKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26/c1-9-7-11-12(14(11,5)6)8-10(9)13(2,3)4/h9-12H,7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane?
3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane has a molecular weight of 194.36 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane is sourced from PubChem (CID 58624457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).