1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane

C27H50 — CID 159542444

IUPAC1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
SMILESCC(C)C12CCC(C(C)C)(CC1)C2.CC(C)C12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C14H26.C13H24/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyMEJRPXDSJXWWJK-UHFFFAOYSA-N
MW374.70 g/mol
LogP8.89
Rot. Bonds4

About 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane

1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane (PubChem CID 159542444) has the molecular formula C27H50 and a molecular weight of 374.70 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
PubChem CID159542444
Molecular FormulaC27H50
Molecular Weight374.70 g/mol
Exact Mass374.39
IUPAC Name1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
SMILESCC(C)C12CCC(C(C)C)(CC1)C2.CC(C)C12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C14H26.C13H24/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyMEJRPXDSJXWWJK-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.70
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
1,5-di(propan-2-yl)bicyclo[3.3.3]undecane
CID 177092419
1-methyl-5-propan-2-ylbicyclo[3.3.2]decane
CID 171426814
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanamine
CID 138747101
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanol
CID 176865139
1-ethyl-4-propan-2-ylbicyclo[2.1.1]hexane
CID 176984621
1-propan-2-yl-4-prop-1-en-2-ylbicyclo[2.2.2]octane
CID 143346780
1-fluoro-5-propan-2-ylbicyclo[3.3.1]nonane
CID 167137861
1,4-di(propan-2-yl)bicyclo[2.2.2]octan-2-ol
CID 138736701
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane;tetrakis(2-methylpropane);1,3,5,7-tetra(propan-2-yl)adamantane
CID 158278227
1-methyl-3-propan-2-ylbicyclo[1.1.0]butane
CID 123793807
methane;1-propan-2-yl-4-(4-propan-2-ylphenyl)bicyclo[2.2.2]octane
CID 159261461

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane?
The IUPAC name of 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane (CID 159542444) is 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane?
The canonical SMILES for 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane is CC(C)C12CCC(C(C)C)(CC1)C2.CC(C)C12CCC(C(C)C)(CC1)CC2.
What is the InChIKey of 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane?
The InChIKey is MEJRPXDSJXWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.C13H24/c1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane?
1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane has a molecular weight of 374.70 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane is sourced from PubChem (CID 159542444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).