methyl 2-methylidene-4-oxohex-5-enoate;styrene

C16H18O3 — CID 69428971

IUPACmethyl 2-methylidene-4-oxohex-5-enoate;styrene
SMILESC=CC(=O)CC(=C)C(=O)OC.C=Cc1ccccc1
InChIInChI=1S/C8H10O3.C8H8/c1-4-7(9)5-6(2)8(10)11-3;1-2-8-6-4-3-5-7-8/h4H,1-2,5H2,3H3;2-7H,1H2
InChIKeyJYDWVMCMVAHGOK-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-methylidene-4-oxohex-5-enoate;styrene

methyl 2-methylidene-4-oxohex-5-enoate;styrene (PubChem CID 69428971) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-methylidene-4-oxohex-5-enoate;styrene.

Molecular Properties

Compound Namemethyl 2-methylidene-4-oxohex-5-enoate;styrene
PubChem CID69428971
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-methylidene-4-oxohex-5-enoate;styrene
SMILESC=CC(=O)CC(=C)C(=O)OC.C=Cc1ccccc1
InChIInChI=1S/C8H10O3.C8H8/c1-4-7(9)5-6(2)8(10)11-3;1-2-8-6-4-3-5-7-8/h4H,1-2,5H2,3H3;2-7H,1H2
InChIKeyJYDWVMCMVAHGOK-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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azane;methyl prop-2-enoate;styrene
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2-methylidenebutanedioic acid;styrene
CID 22647756
prop-2-enoic acid;styrene
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ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
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CID 144999518

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-oxohex-5-enoate;styrene?
The IUPAC name of methyl 2-methylidene-4-oxohex-5-enoate;styrene (CID 69428971) is methyl 2-methylidene-4-oxohex-5-enoate;styrene.
What is the SMILES notation for methyl 2-methylidene-4-oxohex-5-enoate;styrene?
The canonical SMILES for methyl 2-methylidene-4-oxohex-5-enoate;styrene is C=CC(=O)CC(=C)C(=O)OC.C=Cc1ccccc1.
What is the InChIKey of methyl 2-methylidene-4-oxohex-5-enoate;styrene?
The InChIKey is JYDWVMCMVAHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C8H8/c1-4-7(9)5-6(2)8(10)11-3;1-2-8-6-4-3-5-7-8/h4H,1-2,5H2,3H3;2-7H,1H2.
What are the key properties of methyl 2-methylidene-4-oxohex-5-enoate;styrene?
methyl 2-methylidene-4-oxohex-5-enoate;styrene has a molecular weight of 258.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-oxohex-5-enoate;styrene is sourced from PubChem (CID 69428971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).