1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate

C18H26O5 — CID 141455961

IUPAC1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESC=C(OCC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H26O5/c1-11(9-22-13(3)12(2)19)23-16(20)17-5-14-4-15(6-17)8-18(21,7-14)10-17/h11,14-15,21H,3-10H2,1-2H3
InChIKeyVMVYEHSMOGPLOB-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.37
Rot. Bonds6

About 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate

1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate (PubChem CID 141455961) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate
PubChem CID141455961
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESC=C(OCC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H26O5/c1-11(9-22-13(3)12(2)19)23-16(20)17-5-14-4-15(6-17)8-18(21,7-14)10-17/h11,14-15,21H,3-10H2,1-2H3
InChIKeyVMVYEHSMOGPLOB-UHFFFAOYSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-Hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
CID 22986492
(2-Oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate
CID 89333711
3-[2-(2,2-Dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid
CID 89457571
1-(2-Methylprop-2-enoyloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 124135765
2-(2-Methylprop-2-enoyloxy)propyl 3-hydroxyadamantane-1-carboxylate
CID 124135767
3-(3-Oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
CID 141244265
2-(2-Methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
CID 160863991

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate (CID 141455961) is 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate is C=C(OCC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is VMVYEHSMOGPLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(9-22-13(3)12(2)19)23-16(20)17-5-14-4-15(6-17)8-18(21,7-14)10-17/h11,14-15,21H,3-10H2,1-2H3.
What are the key properties of 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate?
1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 141455961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).