ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)

C45H84 — CID 160629751

IUPACethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
SMILESCC.CC.CC.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1C2CC3CC(C2)CC1C3.CC(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/3C13H22.3C2H6/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;2*1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;3*1-2/h9-12H,3-8H2,1-2H3;2*8-13H,3-7H2,1-2H3;3*1-2H3
InChIKeyRHTPMNLTRQFQMA-UHFFFAOYSA-N
MW625.17 g/mol
LogP14.37
Rot. Bonds3

About ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)

ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane) (PubChem CID 160629751) has the molecular formula C45H84 and a molecular weight of 625.17 g/mol. Its IUPAC name is ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane).

Molecular Properties

Compound Nameethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
PubChem CID160629751
Molecular FormulaC45H84
Molecular Weight625.17 g/mol
Exact Mass624.66
IUPAC Nameethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
SMILESCC.CC.CC.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1C2CC3CC(C2)CC1C3.CC(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/3C13H22.3C2H6/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;2*1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;3*1-2/h9-12H,3-8H2,1-2H3;2*8-13H,3-7H2,1-2H3;3*1-2H3
InChIKeyRHTPMNLTRQFQMA-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 167643637
2-(1-iodoethyl)adamantane
CID 23001063
2-(2-deuteriopropan-2-yl)adamantane
CID 153320243
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
(1S)-1-(2-adamantyl)ethanamine
CID 151459315
CID 174062033
CID 174062033
1-[(1R)-1-chloroethyl]adamantane
CID 94672919
1-chloro-3-propan-2-yladamantane;ethane
CID 163421453
(5S,7R)-N,N-dimethyl-2-propan-2-yladamantan-1-amine
CID 71520469
N-(4-propan-2-yl-1-adamantyl)methanesulfonamide
CID 59495975
1-(2-adamantyl)-N-methylethanamine
CID 10058442

Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)?
The IUPAC name of ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane) (CID 160629751) is ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane).
What is the SMILES notation for ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)?
The canonical SMILES for ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane) is CC.CC.CC.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1C2CC3CC(C2)CC1C3.CC(C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)?
The InChIKey is RHTPMNLTRQFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22.3C2H6/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;2*1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;3*1-2/h9-12H,3-8H2,1-2H3;2*8-13H,3-7H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)?
ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane) has a molecular weight of 625.17 g/mol, XLogP of 14.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane) is sourced from PubChem (CID 160629751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).