3-[3-(1-adamantyl)pentoxy]but-3-en-2-one

C19H30O2 — CID 141167645

IUPAC3-[3-(1-adamantyl)pentoxy]but-3-en-2-one
SMILESC=C(OCCC(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O2/c1-4-18(5-6-21-14(3)13(2)20)19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18H,3-12H2,1-2H3
InChIKeyBXZAELUMXWOVSG-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.74
Rot. Bonds7

About 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one

3-[3-(1-adamantyl)pentoxy]but-3-en-2-one (PubChem CID 141167645) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[3-(1-adamantyl)pentoxy]but-3-en-2-one
PubChem CID141167645
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3-[3-(1-adamantyl)pentoxy]but-3-en-2-one
SMILESC=C(OCCC(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O2/c1-4-18(5-6-21-14(3)13(2)20)19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18H,3-12H2,1-2H3
InChIKeyBXZAELUMXWOVSG-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-Adamantyl)-2-ethoxyprop-2-en-1-one
CID 12128577
3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[2-(1-Adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141167657
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
3-[2-(1-Adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141243878
3-[2-(3-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[2-(1-Adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244295
3-[2-(3-Hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244297
3-[3-(3-Hydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244302
3-[(3-Ethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455415
3-[(3,5-Dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455417
5-(1-Adamantyl)-2-ethoxypent-1-en-3-one
CID 162741081

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one?
The IUPAC name of 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one (CID 141167645) is 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one.
What is the SMILES notation for 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one?
The canonical SMILES for 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one is C=C(OCCC(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one?
The InChIKey is BXZAELUMXWOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-18(5-6-21-14(3)13(2)20)19-10-15-7-16(11-19)9-17(8-15)12-19/h15-18H,3-12H2,1-2H3.
What are the key properties of 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one?
3-[3-(1-adamantyl)pentoxy]but-3-en-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)pentoxy]but-3-en-2-one is sourced from PubChem (CID 141167645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).