2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C26H42O6 — CID 69009572

IUPAC2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=COC(C)OCCOC(=O)C(=C)CC(C)C
InChIInChI=1S/C13H22O4.C13H20O2/c1-6-15-12(5)16-7-8-17-13(14)11(4)9-10(2)3;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h6,10,12H,1,4,7-9H2,2-3,5H3;5,9-10H,1,6-8H2,2-4H3/t;9-,10-,13+/m.0/s1
InChIKeyHCYSXUKHAHTKHF-NYFXSFQQSA-N
MW450.62 g/mol
LogP5.59
Rot. Bonds11

About 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 69009572) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID69009572
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=COC(C)OCCOC(=O)C(=C)CC(C)C
InChIInChI=1S/C13H22O4.C13H20O2/c1-6-15-12(5)16-7-8-17-13(14)11(4)9-10(2)3;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h6,10,12H,1,4,7-9H2,2-3,5H3;5,9-10H,1,6-8H2,2-4H3/t;9-,10-,13+/m.0/s1
InChIKeyHCYSXUKHAHTKHF-NYFXSFQQSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 68541728
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
CID 174391355
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 69009572) is 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=COC(C)OCCOC(=O)C(=C)CC(C)C.
What is the InChIKey of 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is HCYSXUKHAHTKHF-NYFXSFQQSA-N. The full InChI is InChI=1S/C13H22O4.C13H20O2/c1-6-15-12(5)16-7-8-17-13(14)11(4)9-10(2)3;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h6,10,12H,1,4,7-9H2,2-3,5H3;5,9-10H,1,6-8H2,2-4H3/t;9-,10-,13+/m.0/s1.
What are the key properties of 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 450.62 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenoxyethoxy)ethyl 4-methyl-2-methylidenepentanoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 69009572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).