acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene

C45H56O9 — CID 159230029

IUPACacetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene
SMILESC=Cc1ccc(COCC(=O)O)cc1.C=Cc1ccc(COCCOCCOCc2ccc(C=C)cc2)cc1.C=Cc1ccccc1.CC(=O)O.CCO
InChIInChI=1S/C22H26O3.C11H12O3.C8H8.C2H4O2.C2H6O/c1-3-19-5-9-21(10-6-19)17-24-15-13-23-14-16-25-18-22-11-7-20(4-2)8-12-22;1-2-9-3-5-10(6-4-9)7-14-8-11(12)13;1-2-8-6-4-3-5-7-8;1-2(3)4;1-2-3/h3-12H,1-2,13-18H2;2-6H,1,7-8H2,(H,12,13);2-7H,1H2;1H3,(H,3,4);3H,2H2,1H3
InChIKeyBJBVTDZTURAAII-UHFFFAOYSA-N
MW740.93 g/mol
LogP9.07
Rot. Bonds18

About acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene

acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene (PubChem CID 159230029) has the molecular formula C45H56O9 and a molecular weight of 740.93 g/mol. Its IUPAC name is acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene.

Molecular Properties

Compound Nameacetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene
PubChem CID159230029
Molecular FormulaC45H56O9
Molecular Weight740.93 g/mol
Exact Mass740.39
IUPAC Nameacetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene
SMILESC=Cc1ccc(COCC(=O)O)cc1.C=Cc1ccc(COCCOCCOCc2ccc(C=C)cc2)cc1.C=Cc1ccccc1.CC(=O)O.CCO
InChIInChI=1S/C22H26O3.C11H12O3.C8H8.C2H4O2.C2H6O/c1-3-19-5-9-21(10-6-19)17-24-15-13-23-14-16-25-18-22-11-7-20(4-2)8-12-22;1-2-9-3-5-10(6-4-9)7-14-8-11(12)13;1-2-8-6-4-3-5-7-8;1-2(3)4;1-2-3/h3-12H,1-2,13-18H2;2-6H,1,7-8H2,(H,12,13);2-7H,1H2;1H3,(H,3,4);3H,2H2,1H3
InChIKeyBJBVTDZTURAAII-UHFFFAOYSA-N
XLogP9.07
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-[2-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 10550369
1-ethenyl-4-[2-(2-propoxyethoxy)ethoxymethyl]benzene
CID 123157384
1-ethenyl-4-(2-octoxyethoxymethyl)benzene
CID 156621378
2-[2-[(4-ethenylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine
CID 58592129
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
2-[[4-(hydroxymethyl)phenyl]methoxy]acetic acid
CID 96559713
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564
1-ethenyl-4-(methylperoxymethyl)benzene;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 89264123
CID 59076175
CID 59076175
N-[2-[(4-ethenylphenyl)methoxy]ethyl]aniline
CID 58421196
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
acetic acid;butoxymethylbenzene
CID 139463153

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene?
The IUPAC name of acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene (CID 159230029) is acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene.
What is the SMILES notation for acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene?
The canonical SMILES for acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene is C=Cc1ccc(COCC(=O)O)cc1.C=Cc1ccc(COCCOCCOCc2ccc(C=C)cc2)cc1.C=Cc1ccccc1.CC(=O)O.CCO.
What is the InChIKey of acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene?
The InChIKey is BJBVTDZTURAAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C11H12O3.C8H8.C2H4O2.C2H6O/c1-3-19-5-9-21(10-6-19)17-24-15-13-23-14-16-25-18-22-11-7-20(4-2)8-12-22;1-2-9-3-5-10(6-4-9)7-14-8-11(12)13;1-2-8-6-4-3-5-7-8;1-2(3)4;1-2-3/h3-12H,1-2,13-18H2;2-6H,1,7-8H2,(H,12,13);2-7H,1H2;1H3,(H,3,4);3H,2H2,1H3.
What are the key properties of acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene?
acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene has a molecular weight of 740.93 g/mol, XLogP of 9.07, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethanol;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;2-[(4-ethenylphenyl)methoxy]acetic acid;styrene is sourced from PubChem (CID 159230029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).