(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate

C20H24O5 — CID 88927997

IUPAC(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=C)OC12CC3CC(OC(=O)C=C)(C1)CC(OC(=O)C=C)(C3)C2
InChIInChI=1S/C20H24O5/c1-5-14(4)23-18-8-15-9-19(11-18,24-16(21)6-2)13-20(10-15,12-18)25-17(22)7-3/h5-7,15H,1-4,8-13H2
InChIKeyOHXQXHWSLYBHCM-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.38
Rot. Bonds7

About (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate

(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate (PubChem CID 88927997) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
PubChem CID88927997
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=C)OC12CC3CC(OC(=O)C=C)(C1)CC(OC(=O)C=C)(C3)C2
InChIInChI=1S/C20H24O5/c1-5-14(4)23-18-8-15-9-19(11-18,24-16(21)6-2)13-20(10-15,12-18)25-17(22)7-3/h5-7,15H,1-4,8-13H2
InChIKeyOHXQXHWSLYBHCM-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
CID 86759008
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836

Frequently Asked Questions

What is the IUPAC name of (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The IUPAC name of (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate (CID 88927997) is (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate.
What is the SMILES notation for (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The canonical SMILES for (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate is C=CC(=C)OC12CC3CC(OC(=O)C=C)(C1)CC(OC(=O)C=C)(C3)C2.
What is the InChIKey of (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
The InChIKey is OHXQXHWSLYBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-14(4)23-18-8-15-9-19(11-18,24-16(21)6-2)13-20(10-15,12-18)25-17(22)7-3/h5-7,15H,1-4,8-13H2.
What are the key properties of (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate?
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 88927997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).