2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane

C16H30 — CID 123639406

IUPAC2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane
SMILESCCC(C)C(C)C(C)C(C)C1CC2CCC21
InChIInChI=1S/C16H30/c1-6-10(2)11(3)12(4)13(5)16-9-14-7-8-15(14)16/h10-16H,6-9H2,1-5H3
InChIKeyKHQCQCGDKRXVNB-UHFFFAOYSA-N
MW222.42 g/mol
LogP4.99
Rot. Bonds5

About 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane

2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane (PubChem CID 123639406) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane.

Molecular Properties

Compound Name2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane
PubChem CID123639406
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane
SMILESCCC(C)C(C)C(C)C(C)C1CC2CCC21
InChIInChI=1S/C16H30/c1-6-10(2)11(3)12(4)13(5)16-9-14-7-8-15(14)16/h10-16H,6-9H2,1-5H3
InChIKeyKHQCQCGDKRXVNB-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-2-(3,4,5-trimethylheptan-2-yl)cyclopropane
CID 123142246
3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-heptadecamethylhenicosan-2-ylcyclopropane
CID 123401956
3,4,5,6,7,8,9,10,11,12,13,14,15-tridecamethylheptadecane
CID 168768999
5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene
CID 123642617
bis(2-methoxybutane);tricyclo[5.2.1.02,6]decane
CID 90978472
2,4-dimethyl-6-(3,4,5,6-tetramethyloctan-2-yl)tricyclo[3.2.1.01,4]octane
CID 90738756
ethane;3,4,5,6,7,8,9,10,11-nonamethyltridecane;sulfane;3,4,5,6-tetramethyloctane;tungsten
CID 162191243
2,5-di(propan-2-yl)bicyclo[2.2.2]octane
CID 140828495
2-(3,3-dimethylbutan-2-yloxymethyl)bicyclo[2.2.0]hexane
CID 123486574
[(3R)-3-methylpentan-2-yl]cyclopentane
CID 144516432
(2S)-2-ethylbicyclo[2.2.0]hexane
CID 143524617
2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane
CID 159049660

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane?
The IUPAC name of 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane (CID 123639406) is 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane.
What is the SMILES notation for 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane?
The canonical SMILES for 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane is CCC(C)C(C)C(C)C(C)C1CC2CCC21.
What is the InChIKey of 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane?
The InChIKey is KHQCQCGDKRXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-6-10(2)11(3)12(4)13(5)16-9-14-7-8-15(14)16/h10-16H,6-9H2,1-5H3.
What are the key properties of 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane?
2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane has a molecular weight of 222.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane is sourced from PubChem (CID 123639406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).