3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride

C15H19ClO3 — CID 141470777

IUPAC3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride
SMILESC=C(OC12CC3CC(C1)CC(C(=O)Cl)(C3)C2)C(C)=O
InChIInChI=1S/C15H19ClO3/c1-9(17)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(16)18/h11-12H,2-8H2,1H3
InChIKeyWSVXFYMJHMKYIG-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.21
Rot. Bonds4

About 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride

3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride (PubChem CID 141470777) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride.

Molecular Properties

Compound Name3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride
PubChem CID141470777
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride
SMILESC=C(OC12CC3CC(C1)CC(C(=O)Cl)(C3)C2)C(C)=O
InChIInChI=1S/C15H19ClO3/c1-9(17)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(16)18/h11-12H,2-8H2,1H3
InChIKeyWSVXFYMJHMKYIG-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Oxobut-1-en-2-yloxy)adamantan-2-one
CID 141167659

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride?
The IUPAC name of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride (CID 141470777) is 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride.
What is the SMILES notation for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride?
The canonical SMILES for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride is C=C(OC12CC3CC(C1)CC(C(=O)Cl)(C3)C2)C(C)=O.
What is the InChIKey of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride?
The InChIKey is WSVXFYMJHMKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-9(17)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(16)18/h11-12H,2-8H2,1H3.
What are the key properties of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride?
3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride has a molecular weight of 282.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride is sourced from PubChem (CID 141470777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).