1-methyl-4-(3-methylbutan-2-yl)cycloheptane

C13H26 — CID 123691216

IUPAC1-methyl-4-(3-methylbutan-2-yl)cycloheptane
SMILESCC1CCCC(C(C)C(C)C)CC1
InChIInChI=1S/C13H26/c1-10(2)12(4)13-7-5-6-11(3)8-9-13/h10-13H,5-9H2,1-4H3
InChIKeyPOJHFZDFYXNABP-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.49
Rot. Bonds2

About 1-methyl-4-(3-methylbutan-2-yl)cycloheptane

1-methyl-4-(3-methylbutan-2-yl)cycloheptane (PubChem CID 123691216) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbutan-2-yl)cycloheptane.

Molecular Properties

Compound Name1-methyl-4-(3-methylbutan-2-yl)cycloheptane
PubChem CID123691216
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name1-methyl-4-(3-methylbutan-2-yl)cycloheptane
SMILESCC1CCCC(C(C)C(C)C)CC1
InChIInChI=1S/C13H26/c1-10(2)12(4)13-7-5-6-11(3)8-9-13/h10-13H,5-9H2,1-4H3
InChIKeyPOJHFZDFYXNABP-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

cis-(1S,4R)-1-methyl-4-propan-2-ylcycloheptane
CID 58254317
[(2R)-3-methylbutan-2-yl]cyclopentane
CID 59954478
1-methyl-4-[3-(4-methylcyclohexyl)butan-2-yl]cyclohexane
CID 123821196
1-(3,4-dimethylpentan-2-yl)-4-methylcyclohexane
CID 123566081
3-methylbutan-2-ylcyclohexane;bis(2-methylpropylcyclobutane);2-methylpropylcyclohexane
CID 161332116
methylcyclobutane;tetrakis(methylcyclopentane)
CID 160836928
1,4-dimethylcycloheptane;1,4-dimethylcyclohexane;methane;methylcyclohexane
CID 161210516
1-(4,4-dimethyl-3-propan-2-ylpentan-2-yl)-4-methylcyclohexane
CID 123564537
methylcyclopentane
CID 7296
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
2-cyclopropyl-1-(4-methylcyclohexyl)propan-1-amine
CID 104988128
1-(3-ethyl-4-methylpentan-2-yl)-4-methylcyclohexane
CID 123280607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbutan-2-yl)cycloheptane?
The IUPAC name of 1-methyl-4-(3-methylbutan-2-yl)cycloheptane (CID 123691216) is 1-methyl-4-(3-methylbutan-2-yl)cycloheptane.
What is the SMILES notation for 1-methyl-4-(3-methylbutan-2-yl)cycloheptane?
The canonical SMILES for 1-methyl-4-(3-methylbutan-2-yl)cycloheptane is CC1CCCC(C(C)C(C)C)CC1.
What is the InChIKey of 1-methyl-4-(3-methylbutan-2-yl)cycloheptane?
The InChIKey is POJHFZDFYXNABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-10(2)12(4)13-7-5-6-11(3)8-9-13/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-methyl-4-(3-methylbutan-2-yl)cycloheptane?
1-methyl-4-(3-methylbutan-2-yl)cycloheptane 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 1-methyl-4-(3-methylbutan-2-yl)cycloheptane is sourced from PubChem (CID 123691216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).