buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate

C37H50O7 — CID 170852494

IUPACbuta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CC1C1CCCC21.C=C(C)C(=O)OCC1CO1.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C14H20O2.C8H8.C7H10O3.C4H6O2.C4H6/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6;1-3-4-2/h9-13H,1,3-7H2,2H3;2-7H,1H2;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyKMBQIOSRENFOPZ-UHFFFAOYSA-N
MW606.80 g/mol
LogP7.77
Rot. Bonds8

About buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate

buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate (PubChem CID 170852494) has the molecular formula C37H50O7 and a molecular weight of 606.80 g/mol. Its IUPAC name is buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
PubChem CID170852494
Molecular FormulaC37H50O7
Molecular Weight606.80 g/mol
Exact Mass606.36
IUPAC Namebuta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CC1C1CCCC21.C=C(C)C(=O)OCC1CO1.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C14H20O2.C8H8.C7H10O3.C4H6O2.C4H6/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6;1-3-4-2/h9-13H,1,3-7H2,2H3;2-7H,1H2;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyKMBQIOSRENFOPZ-UHFFFAOYSA-N
XLogP7.77
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The IUPAC name of buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate (CID 170852494) is buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate.
What is the SMILES notation for buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The canonical SMILES for buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CC1C1CCCC21.C=C(C)C(=O)OCC1CO1.C=CC=C.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The InChIKey is KMBQIOSRENFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C8H8.C7H10O3.C4H6O2.C4H6/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6;1-3-4-2/h9-13H,1,3-7H2,2H3;2-7H,1H2;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate has a molecular weight of 606.80 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate is sourced from PubChem (CID 170852494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).