1,1-di(butan-2-yl)cycloheptane

C15H30 — CID 91149690

IUPAC1,1-di(butan-2-yl)cycloheptane
SMILESCCC(C)C1(C(C)CC)CCCCCC1
InChIInChI=1S/C15H30/c1-5-13(3)15(14(4)6-2)11-9-7-8-10-12-15/h13-14H,5-12H2,1-4H3
InChIKeyRRGLNIQMCBQMHA-UHFFFAOYSA-N
MW210.40 g/mol
LogP5.42
Rot. Bonds4

About 1,1-di(butan-2-yl)cycloheptane

1,1-di(butan-2-yl)cycloheptane (PubChem CID 91149690) has the molecular formula C15H30 and a molecular weight of 210.40 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)cycloheptane.

Molecular Properties

Compound Name1,1-di(butan-2-yl)cycloheptane
PubChem CID91149690
Molecular FormulaC15H30
Molecular Weight210.40 g/mol
Exact Mass210.23
IUPAC Name1,1-di(butan-2-yl)cycloheptane
SMILESCCC(C)C1(C(C)CC)CCCCCC1
InChIInChI=1S/C15H30/c1-5-13(3)15(14(4)6-2)11-9-7-8-10-12-15/h13-14H,5-12H2,1-4H3
InChIKeyRRGLNIQMCBQMHA-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-ylcyclohexane-1-thiol
CID 19850363
1,1-di(propan-2-yl)cycloheptane
CID 23589303
1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
1-[1-(1-hydroxyethyl)cyclohexyl]ethanol
CID 19424468
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
1-butan-2-yl-1-cyclopentylcyclopentane;silane
CID 160938684
iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)
CID 69456430
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
1-(1-propan-2-ylcyclohexyl)ethanol
CID 69271038
N-[3,3-di(butan-2-yl)cyclohexyl]propanamide
CID 23292810
2-(bromomethyl)-2-butan-2-yloxolane
CID 130692054
2-butan-2-yl-2-(chloromethyl)oxolane
CID 126987650

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)cycloheptane?
The IUPAC name of 1,1-di(butan-2-yl)cycloheptane (CID 91149690) is 1,1-di(butan-2-yl)cycloheptane.
What is the SMILES notation for 1,1-di(butan-2-yl)cycloheptane?
The canonical SMILES for 1,1-di(butan-2-yl)cycloheptane is CCC(C)C1(C(C)CC)CCCCCC1.
What is the InChIKey of 1,1-di(butan-2-yl)cycloheptane?
The InChIKey is RRGLNIQMCBQMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30/c1-5-13(3)15(14(4)6-2)11-9-7-8-10-12-15/h13-14H,5-12H2,1-4H3.
What are the key properties of 1,1-di(butan-2-yl)cycloheptane?
1,1-di(butan-2-yl)cycloheptane has a molecular weight of 210.40 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)cycloheptane is sourced from PubChem (CID 91149690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).