1-hexan-2-yl-2,4,5-trimethylcycloheptane

C16H32 — CID 143344432

IUPAC1-hexan-2-yl-2,4,5-trimethylcycloheptane
SMILESCCCCC(C)C1CCC(C)C(C)CC1C
InChIInChI=1S/C16H32/c1-6-7-8-13(3)16-10-9-12(2)14(4)11-15(16)5/h12-16H,6-11H2,1-5H3
InChIKeyOFWAJWKDKUBJOF-UHFFFAOYSA-N
MW224.43 g/mol
LogP5.52
Rot. Bonds4

About 1-hexan-2-yl-2,4,5-trimethylcycloheptane

1-hexan-2-yl-2,4,5-trimethylcycloheptane (PubChem CID 143344432) has the molecular formula C16H32 and a molecular weight of 224.43 g/mol. Its IUPAC name is 1-hexan-2-yl-2,4,5-trimethylcycloheptane.

Molecular Properties

Compound Name1-hexan-2-yl-2,4,5-trimethylcycloheptane
PubChem CID143344432
Molecular FormulaC16H32
Molecular Weight224.43 g/mol
Exact Mass224.25
IUPAC Name1-hexan-2-yl-2,4,5-trimethylcycloheptane
SMILESCCCCC(C)C1CCC(C)C(C)CC1C
InChIInChI=1S/C16H32/c1-6-7-8-13(3)16-10-9-12(2)14(4)11-15(16)5/h12-16H,6-11H2,1-5H3
InChIKeyOFWAJWKDKUBJOF-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4-trimethyl-5-(6-methyloctan-2-yl)cycloheptane
CID 143345986
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
2-ethyl-1-hexan-2-yl-3-methylcyclohexane
CID 123270961
1-hexan-2-yl-2-propan-2-ylcyclopropane
CID 123497501
1,2-dimethylcyclobutane;pentane
CID 142846915
butane;1,2-dimethylcyclobutane;ethane;3-methylheptane;propane
CID 142019945
1-(4-methoxybutan-2-yl)-2-methylcyclobutane
CID 123971585
cis-(1R,2R)-1-methyl-2-pentan-2-ylcyclopentane
CID 54158802
1-butan-2-yl-2-methylcyclohexane;hexane
CID 143477075
2,4-dimethyl-1-propan-2-ylcyclohexane;propane
CID 143365202
2-(1-chloropentyl)-4-methyl-1-propan-2-ylcyclohexane
CID 174606217
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-2,4,5-trimethylcycloheptane?
The IUPAC name of 1-hexan-2-yl-2,4,5-trimethylcycloheptane (CID 143344432) is 1-hexan-2-yl-2,4,5-trimethylcycloheptane.
What is the SMILES notation for 1-hexan-2-yl-2,4,5-trimethylcycloheptane?
The canonical SMILES for 1-hexan-2-yl-2,4,5-trimethylcycloheptane is CCCCC(C)C1CCC(C)C(C)CC1C.
What is the InChIKey of 1-hexan-2-yl-2,4,5-trimethylcycloheptane?
The InChIKey is OFWAJWKDKUBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32/c1-6-7-8-13(3)16-10-9-12(2)14(4)11-15(16)5/h12-16H,6-11H2,1-5H3.
What are the key properties of 1-hexan-2-yl-2,4,5-trimethylcycloheptane?
1-hexan-2-yl-2,4,5-trimethylcycloheptane has a molecular weight of 224.43 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-2,4,5-trimethylcycloheptane is sourced from PubChem (CID 143344432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).