(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate

C22H34O4 — CID 163927106

IUPAC(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCC1CC2CC1C1CCC(C)C21
InChIInChI=1S/C22H34O4/c1-14(2)22(24)25-10-6-4-5-7-20(23)26-13-17-11-16-12-19(17)18-9-8-15(3)21(16)18/h15-19,21H,1,4-13H2,2-3H3
InChIKeyRFLFPVNCCOLCRE-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds9

About (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate

(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 163927106) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID163927106
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCC1CC2CC1C1CCC(C)C21
InChIInChI=1S/C22H34O4/c1-14(2)22(24)25-10-6-4-5-7-20(23)26-13-17-11-16-12-19(17)18-9-8-15(3)21(16)18/h15-19,21H,1,4-13H2,2-3H3
InChIKeyRFLFPVNCCOLCRE-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 58981315
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
[8-(prop-2-enoyloxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methyl propanoate
CID 171754001
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 126514907
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171

Frequently Asked Questions

What is the IUPAC name of (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate (CID 163927106) is (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCC1CC2CC1C1CCC(C)C21.
What is the InChIKey of (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is RFLFPVNCCOLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)22(24)25-10-6-4-5-7-20(23)26-13-17-11-16-12-19(17)18-9-8-15(3)21(16)18/h15-19,21H,1,4-13H2,2-3H3.
What are the key properties of (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate?
(3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 362.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 163927106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).