2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone

C17H24O8 — CID 175086984

IUPAC2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone
SMILESC=C(C)C(=O)O.O=C=Cc1ccccc1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C8H6O.C5H12O5.C4H6O2/c9-7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7;1-3(2)4(5)6/h1-6H;3-10H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyVWWCRVGCWITJMJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP-0.77
Rot. Bonds6

About 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone

2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone (PubChem CID 175086984) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone
PubChem CID175086984
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone
SMILESC=C(C)C(=O)O.O=C=Cc1ccccc1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C8H6O.C5H12O5.C4H6O2/c9-7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7;1-3(2)4(5)6/h1-6H;3-10H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyVWWCRVGCWITJMJ-UHFFFAOYSA-N
XLogP-0.77
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
CID 175238527
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 174785895
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
bis(2-methylprop-2-enoic acid);2,3,4,5,6-pentahydroxyhexanal
CID 174462033
anthracene;2-methylprop-2-enoic acid;styrene
CID 159809199
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;styrene
CID 157337689
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
CID 174420832
CID 159564409
CID 159564409
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone?
The IUPAC name of 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone (CID 175086984) is 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone.
What is the SMILES notation for 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone?
The canonical SMILES for 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone is C=C(C)C(=O)O.O=C=Cc1ccccc1.OCC(O)C(O)C(O)CO.
What is the InChIKey of 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone?
The InChIKey is VWWCRVGCWITJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C5H12O5.C4H6O2/c9-7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7;1-3(2)4(5)6/h1-6H;3-10H,1-2H2;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone?
2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone has a molecular weight of 356.37 g/mol, XLogP of -0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;pentane-1,2,3,4,5-pentol;2-phenylethenone is sourced from PubChem (CID 175086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).