1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate

C18H26O5 — CID 58757973

IUPAC1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O5/c1-11(10-21-12(2)19)17(20)22-13(3)23-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-10H2,2-3H3
InChIKeyCOVWSDJKPAXQRM-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.98
Rot. Bonds6

About 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate

1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate (PubChem CID 58757973) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
PubChem CID58757973
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O5/c1-11(10-21-12(2)19)17(20)22-13(3)23-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-10H2,2-3H3
InChIKeyCOVWSDJKPAXQRM-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-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

[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163593020
[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58491372
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
4-(1-adamantyloxy)butyl acetate
CID 134839652
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012234
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate?
The IUPAC name of 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate (CID 58757973) is 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate.
What is the SMILES notation for 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate?
The canonical SMILES for 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate is C=C(COC(C)=O)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate?
The InChIKey is COVWSDJKPAXQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(10-21-12(2)19)17(20)22-13(3)23-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,1,4-10H2,2-3H3.
What are the key properties of 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate?
1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate is sourced from PubChem (CID 58757973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).