1-ethyl-3-methyladamantane

C13H22 — CID 519330

IUPAC1-ethyl-3-methyladamantane
SMILESCCC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3
InChIKeyHUCLCMAVGXHPPK-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.00
Rot. Bonds1

About 1-ethyl-3-methyladamantane

1-ethyl-3-methyladamantane (PubChem CID 519330) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-ethyl-3-methyladamantane.

Molecular Properties

Compound Name1-ethyl-3-methyladamantane
PubChem CID519330
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-ethyl-3-methyladamantane
SMILESCCC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3
InChIKeyHUCLCMAVGXHPPK-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyladamantane?
The IUPAC name of 1-ethyl-3-methyladamantane (CID 519330) is 1-ethyl-3-methyladamantane.
What is the SMILES notation for 1-ethyl-3-methyladamantane?
The canonical SMILES for 1-ethyl-3-methyladamantane is CCC12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-ethyl-3-methyladamantane?
The InChIKey is HUCLCMAVGXHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-3-methyladamantane?
1-ethyl-3-methyladamantane has a molecular weight of 178.32 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyladamantane is sourced from PubChem (CID 519330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).