5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one

C18H29NO — CID 58129534

IUPAC5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one
SMILESC=C(CC(=O)C(C)(C)C)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29NO/c1-11(5-16(20)18(2,3)4)19-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-15,17,19H,1,5-10H2,2-4H3
InChIKeyPFOHULVLQIWOHE-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.92
Rot. Bonds4

About 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one

5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one (PubChem CID 58129534) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one
PubChem CID58129534
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one
SMILESC=C(CC(=O)C(C)(C)C)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29NO/c1-11(5-16(20)18(2,3)4)19-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-15,17,19H,1,5-10H2,2-4H3
InChIKeyPFOHULVLQIWOHE-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79200321
N-(2-adamantyl)-3-methylsulfonylpropanamide
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N-(2-adamantyl)-2,2,3,3-tetrafluoropropanamide
CID 103732393
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Frequently Asked Questions

What is the IUPAC name of 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one?
The IUPAC name of 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one (CID 58129534) is 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one.
What is the SMILES notation for 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one?
The canonical SMILES for 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one is C=C(CC(=O)C(C)(C)C)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one?
The InChIKey is PFOHULVLQIWOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-11(5-16(20)18(2,3)4)19-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-15,17,19H,1,5-10H2,2-4H3.
What are the key properties of 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one?
5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one has a molecular weight of 275.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one is sourced from PubChem (CID 58129534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).