1,1,3-trimethyl-5-propan-2-ylcycloheptane

C13H26 — CID 91452397

IUPAC1,1,3-trimethyl-5-propan-2-ylcycloheptane
SMILESCC1CC(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C13H26/c1-10(2)12-6-7-13(4,5)9-11(3)8-12/h10-12H,6-9H2,1-5H3
InChIKeyFXGICQWFECKHEK-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.49
Rot. Bonds1

About 1,1,3-trimethyl-5-propan-2-ylcycloheptane

1,1,3-trimethyl-5-propan-2-ylcycloheptane (PubChem CID 91452397) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 1,1,3-trimethyl-5-propan-2-ylcycloheptane.

Molecular Properties

Compound Name1,1,3-trimethyl-5-propan-2-ylcycloheptane
PubChem CID91452397
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name1,1,3-trimethyl-5-propan-2-ylcycloheptane
SMILESCC1CC(C(C)C)CCC(C)(C)C1
InChIInChI=1S/C13H26/c1-10(2)12-6-7-13(4,5)9-11(3)8-12/h10-12H,6-9H2,1-5H3
InChIKeyFXGICQWFECKHEK-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

1-Butyl-1-methyl-2-propylcyclopropane
CID 39066
tert-Butylcyclohexane
CID 18508
2,2,8-Trimethyldecane
CID 522038
2,2,3-Trimethyldecane
CID 112483
3,3,4-Trimethyldecane
CID 39499
2,2,4-Trimethyldecane
CID 545792
2,2,3,3,5,6,6-Heptamethylheptane
CID 23652
2,2,6-Trimethyldecane
CID 545798
Pentamethylheptane
CID 3033849
Methylcycloheptane
CID 20082
2,2,3-Trimethylnonane
CID 41461
1-Methyl-1-(1-methylethyl)cyclohexane
CID 519284

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-5-propan-2-ylcycloheptane?
The IUPAC name of 1,1,3-trimethyl-5-propan-2-ylcycloheptane (CID 91452397) is 1,1,3-trimethyl-5-propan-2-ylcycloheptane.
What is the SMILES notation for 1,1,3-trimethyl-5-propan-2-ylcycloheptane?
The canonical SMILES for 1,1,3-trimethyl-5-propan-2-ylcycloheptane is CC1CC(C(C)C)CCC(C)(C)C1.
What is the InChIKey of 1,1,3-trimethyl-5-propan-2-ylcycloheptane?
The InChIKey is FXGICQWFECKHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-10(2)12-6-7-13(4,5)9-11(3)8-12/h10-12H,6-9H2,1-5H3.
What are the key properties of 1,1,3-trimethyl-5-propan-2-ylcycloheptane?
1,1,3-trimethyl-5-propan-2-ylcycloheptane has a molecular weight of 182.35 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-5-propan-2-ylcycloheptane is sourced from PubChem (CID 91452397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).