[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate

C16H21ClO5 — CID 58165641

IUPAC[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(OC(=O)CCl)(C3)C1)C2
InChIInChI=1S/C16H21ClO5/c1-10(2)13(19)22-16-5-11-3-14(20,8-16)7-15(4-11,9-16)21-12(18)6-17/h11,20H,1,3-9H2,2H3
InChIKeyFBPWNBSGEMZRRD-UHFFFAOYSA-N
MW328.79 g/mol
LogP2.09
Rot. Bonds4

About [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate

[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 58165641) has the molecular formula C16H21ClO5 and a molecular weight of 328.79 g/mol. Its IUPAC name is [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
PubChem CID58165641
Molecular FormulaC16H21ClO5
Molecular Weight328.79 g/mol
Exact Mass328.11
IUPAC Name[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(O)(CC(OC(=O)CCl)(C3)C1)C2
InChIInChI=1S/C16H21ClO5/c1-10(2)13(19)22-16-5-11-3-14(20,8-16)7-15(4-11,9-16)21-12(18)6-17/h11,20H,1,3-9H2,2H3
InChIKeyFBPWNBSGEMZRRD-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate 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

[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
[3-hydroxy-5-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-(methoxymethoxy)-5-[2-[4-(methoxymethoxy)phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158920258
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
[4-(2-chloroacetyl)oxy-4-methyl-1-tricyclo[3.3.1.03,7]nonanyl] 2-methylprop-2-enoate
CID 130332824
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate (CID 58165641) is [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(O)(CC(OC(=O)CCl)(C3)C1)C2.
What is the InChIKey of [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is FBPWNBSGEMZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO5/c1-10(2)13(19)22-16-5-11-3-14(20,8-16)7-15(4-11,9-16)21-12(18)6-17/h11,20H,1,3-9H2,2H3.
What are the key properties of [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate?
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 328.79 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58165641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).