tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene

C35H56O10 — CID 170851505

IUPACtert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OC(C)(C)C.C=CC(=O)OCC(CC)CCCC.C=Cc1ccccc1.CC(O)CO
InChIInChI=1S/C11H20O2.C8H8.C7H12O2.C3H8O2.2C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-3(5)2-4;2*1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2;5H,1H2,2-4H3;3-5H,2H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyWNNDTXVAJJDFPH-UHFFFAOYSA-N
MW636.82 g/mol
LogP6.65
Rot. Bonds12

About tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene

tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene (PubChem CID 170851505) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
PubChem CID170851505
Molecular FormulaC35H56O10
Molecular Weight636.82 g/mol
Exact Mass636.39
IUPAC Nametert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OC(C)(C)C.C=CC(=O)OCC(CC)CCCC.C=Cc1ccccc1.CC(O)CO
InChIInChI=1S/C11H20O2.C8H8.C7H12O2.C3H8O2.2C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-3(5)2-4;2*1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2;5H,1H2,2-4H3;3-5H,2H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyWNNDTXVAJJDFPH-UHFFFAOYSA-N
XLogP6.65
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene with MolForge

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
CID 174427640
styrene;tridecyl prop-2-enoate
CID 70120047

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene?
The IUPAC name of tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene (CID 170851505) is tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene.
What is the SMILES notation for tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene?
The canonical SMILES for tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene is C=CC(=O)O.C=CC(=O)O.C=CC(=O)OC(C)(C)C.C=CC(=O)OCC(CC)CCCC.C=Cc1ccccc1.CC(O)CO.
What is the InChIKey of tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene?
The InChIKey is WNNDTXVAJJDFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C8H8.C7H12O2.C3H8O2.2C3H4O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-3(5)2-4;2*1-2-3(4)5/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2;5H,1H2,2-4H3;3-5H,2H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene?
tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene has a molecular weight of 636.82 g/mol, XLogP of 6.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene is sourced from PubChem (CID 170851505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).