4-butan-2-yl-1,1,3-trimethylcyclohexane

C13H26 — CID 142412996

IUPAC4-butan-2-yl-1,1,3-trimethylcyclohexane
SMILESCCC(C)C1CCC(C)(C)CC1C
InChIInChI=1S/C13H26/c1-6-10(2)12-7-8-13(4,5)9-11(12)3/h10-12H,6-9H2,1-5H3
InChIKeyCWVJWIGKSKKZQW-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.49
Rot. Bonds2

About 4-butan-2-yl-1,1,3-trimethylcyclohexane

4-butan-2-yl-1,1,3-trimethylcyclohexane (PubChem CID 142412996) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 4-butan-2-yl-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name4-butan-2-yl-1,1,3-trimethylcyclohexane
PubChem CID142412996
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name4-butan-2-yl-1,1,3-trimethylcyclohexane
SMILESCCC(C)C1CCC(C)(C)CC1C
InChIInChI=1S/C13H26/c1-6-10(2)12-7-8-13(4,5)9-11(12)3/h10-12H,6-9H2,1-5H3
InChIKeyCWVJWIGKSKKZQW-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020356
N-propyl-1-(2,4,4-trimethylcyclohexyl)butan-1-amine
CID 83050598
1,1-dimethyl-3,4-di(propan-2-yl)cyclohexane
CID 18735015
1-ethyl-1,3-dimethyl-4-propan-2-ylcyclohexane
CID 158729165
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041
3-butan-2-yl-2,6-dimethylcyclohexan-1-ol
CID 58534554
N-[(2,4,4-trimethylcyclohexyl)methyl]propan-2-amine
CID 81030355
1-butan-2-yl-2-methylcyclohexane;hexane
CID 143477075
3-butan-2-yl-5,5-dimethylcyclohexane-1,2-diol
CID 123875963
N-methyl-1-(2,4,4-trimethylcyclopentyl)propan-1-amine
CID 106664352
N-(5-hydroxypentyl)formamide;1,1,3-trimethyl-4-propan-2-ylcyclohexane
CID 145159350
2-[(2S)-butan-2-yl]-1,1,3-trimethylcyclohexane
CID 163963914

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,1,3-trimethylcyclohexane?
The IUPAC name of 4-butan-2-yl-1,1,3-trimethylcyclohexane (CID 142412996) is 4-butan-2-yl-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 4-butan-2-yl-1,1,3-trimethylcyclohexane?
The canonical SMILES for 4-butan-2-yl-1,1,3-trimethylcyclohexane is CCC(C)C1CCC(C)(C)CC1C.
What is the InChIKey of 4-butan-2-yl-1,1,3-trimethylcyclohexane?
The InChIKey is CWVJWIGKSKKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-6-10(2)12-7-8-13(4,5)9-11(12)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 4-butan-2-yl-1,1,3-trimethylcyclohexane?
4-butan-2-yl-1,1,3-trimethylcyclohexane has a molecular weight of 182.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 142412996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).