ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane

C18H42 — CID 177218946

IUPACethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane
SMILESCC.CC.CC.CC1CCC(C)(C(C)C)CC1C
InChIInChI=1S/C12H24.3C2H6/c1-9(2)12(5)7-6-10(3)11(4)8-12;3*1-2/h9-11H,6-8H2,1-5H3;3*1-2H3
InChIKeyGIMQGTAYMOFKDG-UHFFFAOYSA-N
MW258.53 g/mol
LogP7.18
Rot. Bonds1

About ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane

ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane (PubChem CID 177218946) has the molecular formula C18H42 and a molecular weight of 258.53 g/mol. Its IUPAC name is ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Nameethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane
PubChem CID177218946
Molecular FormulaC18H42
Molecular Weight258.53 g/mol
Exact Mass258.33
IUPAC Nameethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane
SMILESCC.CC.CC.CC1CCC(C)(C(C)C)CC1C
InChIInChI=1S/C12H24.3C2H6/c1-9(2)12(5)7-6-10(3)11(4)8-12;3*1-2/h9-11H,6-8H2,1-5H3;3*1-2H3
InChIKeyGIMQGTAYMOFKDG-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4-Trimethylcyclohexane
CID 91517
1,1,2-Trimethylcyclohexane
CID 35363
1,2,4,5-Tetramethylcyclohexane
CID 92914
cis,trans,cis-1,2,4-Trimethylcyclohexane
CID 12536912
(1S,2S,4S)-1,2,4-trimethylcyclohexane
CID 252327
1Alpha,2beta,4-beta-trimethylcyclohexane
CID 6432704
1,2,3,4-Tetramethylcyclohexane
CID 94277
2-Butyl-1,1,3-trimethylcyclohexane
CID 549926
Clerod-14-ene-3alpha,4beta,13zeta-triol
CID 182677
1,2,3,5-Tetramethylcyclohexane
CID 94276
1,3,5-Trimethyl-2-octadecylcyclohexane
CID 41379
1-Ethyl-2,4-dimethylcyclohexane
CID 108537

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane?
The IUPAC name of ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane (CID 177218946) is ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane?
The canonical SMILES for ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane is CC.CC.CC.CC1CCC(C)(C(C)C)CC1C.
What is the InChIKey of ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane?
The InChIKey is GIMQGTAYMOFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.3C2H6/c1-9(2)12(5)7-6-10(3)11(4)8-12;3*1-2/h9-11H,6-8H2,1-5H3;3*1-2H3.
What are the key properties of ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane?
ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane has a molecular weight of 258.53 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 177218946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).