acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane

C62H93NO10 — CID 158678922

IUPACacetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C1CC2CCC1C2.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OCC.C=Cc1ccccc1.CC#N
InChIInChI=1S/C14H20O2.C10H16.C8H8.C7H12.C6H10O2.3C5H8O2.C2H3N/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-4-8-6(7)5(2)3;3*1-4(2)5(6)7-3;1-2-3/h10-12H,1,3-8H2,2H3;7-10H,1-6H2;2-7H,1H2;6-7H,1-5H2;2,4H2,1,3H3;3*1H2,2-3H3;1H3
InChIKeyIEWGZVGJIHMECF-UHFFFAOYSA-N
MW1012.42 g/mol
LogP14.30
Rot. Bonds8

About acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane

acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane (PubChem CID 158678922) has the molecular formula C62H93NO10 and a molecular weight of 1012.42 g/mol. Its IUPAC name is acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Nameacetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane
PubChem CID158678922
Molecular FormulaC62H93NO10
Molecular Weight1012.42 g/mol
Exact Mass1011.68
IUPAC Nameacetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C1CC2CCC1C2.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OCC.C=Cc1ccccc1.CC#N
InChIInChI=1S/C14H20O2.C10H16.C8H8.C7H12.C6H10O2.3C5H8O2.C2H3N/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-4-8-6(7)5(2)3;3*1-4(2)5(6)7-3;1-2-3/h10-12H,1,3-8H2,2H3;7-10H,1-6H2;2-7H,1H2;6-7H,1-5H2;2,4H2,1,3H3;3*1H2,2-3H3;1H3
InChIKeyIEWGZVGJIHMECF-UHFFFAOYSA-N
XLogP14.30
TPSA155.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.42
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
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CID 161285099
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
CID 6454412
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
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
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 173200014
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane?
The IUPAC name of acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane (CID 158678922) is acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.C1CC2CCC1C2.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OCC.C=Cc1ccccc1.CC#N.
What is the InChIKey of acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane?
The InChIKey is IEWGZVGJIHMECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C10H16.C8H8.C7H12.C6H10O2.3C5H8O2.C2H3N/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7;1-4-8-6(7)5(2)3;3*1-4(2)5(6)7-3;1-2-3/h10-12H,1,3-8H2,2H3;7-10H,1-6H2;2-7H,1H2;6-7H,1-5H2;2,4H2,1,3H3;3*1H2,2-3H3;1H3.
What are the key properties of acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane?
acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane has a molecular weight of 1012.42 g/mol, XLogP of 14.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-adamantyl 2-methylprop-2-enoate;bicyclo[2.2.1]heptane;ethyl 2-methylprop-2-enoate;tris(methyl 2-methylprop-2-enoate);styrene;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158678922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).