(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate

C13H16O3 — CID 154542645

IUPAC(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC4CC(O)(C1)C34C2
InChIInChI=1S/C13H16O3/c1-2-10(14)16-11-4-8-3-9-5-12(15,6-11)13(8,9)7-11/h2,8-9,15H,1,3-7H2
InChIKeyZKSNACBMLCXOFW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.41
Rot. Bonds2

About (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate

(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate (PubChem CID 154542645) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate
PubChem CID154542645
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC4CC(O)(C1)C34C2
InChIInChI=1S/C13H16O3/c1-2-10(14)16-11-4-8-3-9-5-12(15,6-11)13(8,9)7-11/h2,8-9,15H,1,3-7H2
InChIKeyZKSNACBMLCXOFW-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 147760205
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
(1-hydroxy-7-methyl-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) prop-2-enoate
CID 89201110
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate?
The IUPAC name of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate (CID 154542645) is (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate is C=CC(=O)OC12CC3CC4CC(O)(C1)C34C2.
What is the InChIKey of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate?
The InChIKey is ZKSNACBMLCXOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-10(14)16-11-4-8-3-9-5-12(15,6-11)13(8,9)7-11/h2,8-9,15H,1,3-7H2.
What are the key properties of (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate?
(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate is sourced from PubChem (CID 154542645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).