8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate

C20H28O4 — CID 163836073

IUPAC8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC1CC2CC1C1CC=CC21
InChIInChI=1S/C20H28O4/c1-2-19(21)23-10-5-3-4-9-20(22)24-13-15-11-14-12-18(15)17-8-6-7-16(14)17/h2,6-7,14-18H,1,3-5,8-13H2
InChIKeyOHVYMVJFTMIPNP-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.67
Rot. Bonds9

About 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate

8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate (PubChem CID 163836073) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate
PubChem CID163836073
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC1CC2CC1C1CC=CC21
InChIInChI=1S/C20H28O4/c1-2-19(21)23-10-5-3-4-9-20(22)24-13-15-11-14-12-18(15)17-8-6-7-16(14)17/h2,6-7,14-18H,1,3-5,8-13H2
InChIKeyOHVYMVJFTMIPNP-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl]oxy]ethyl prop-2-enoate
CID 51408723
2-[[(1R,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl]oxy]ethyl prop-2-enoate
CID 155251554
bis(2-methoxyethyl prop-2-enoate);tricyclo[5.2.1.02,6]dec-3-ene
CID 157126575
2-(10-tricyclo[5.2.1.02,6]dec-3-enyloxy)ethyl prop-2-enoate
CID 20607916
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 88999360
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 163927106
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375

Frequently Asked Questions

What is the IUPAC name of 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate (CID 163836073) is 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC1CC2CC1C1CC=CC21.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate?
The InChIKey is OHVYMVJFTMIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-19(21)23-10-5-3-4-9-20(22)24-13-15-11-14-12-18(15)17-8-6-7-16(14)17/h2,6-7,14-18H,1,3-5,8-13H2.
What are the key properties of 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate?
8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate has a molecular weight of 332.44 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]dec-3-enylmethyl 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 163836073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).