sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate

C15H15NaO2 — CID 175798582

IUPACsodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
SMILESC=CC=C.O=C([O-])C=CC=Cc1ccccc1.[Na+]
InChIInChI=1S/C11H10O2.C4H6.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-4-2;/h1-9H,(H,12,13);3-4H,1-2H2;/q;;+1/p-1
InChIKeyOVOYVOLUNKIJAD-UHFFFAOYSA-M
MW250.27 g/mol
LogP-0.63
Rot. Bonds4

About sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate

sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate (PubChem CID 175798582) has the molecular formula C15H15NaO2 and a molecular weight of 250.27 g/mol. Its IUPAC name is sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namesodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
PubChem CID175798582
Molecular FormulaC15H15NaO2
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Namesodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
SMILESC=CC=C.O=C([O-])C=CC=Cc1ccccc1.[Na+]
InChIInChI=1S/C11H10O2.C4H6.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-4-2;/h1-9H,(H,12,13);3-4H,1-2H2;/q;;+1/p-1
InChIKeyOVOYVOLUNKIJAD-UHFFFAOYSA-M
XLogP-0.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318

Frequently Asked Questions

What is the IUPAC name of sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate?
The IUPAC name of sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate (CID 175798582) is sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate.
What is the SMILES notation for sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate?
The canonical SMILES for sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate is C=CC=C.O=C([O-])C=CC=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate?
The InChIKey is OVOYVOLUNKIJAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O2.C4H6.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-4-2;/h1-9H,(H,12,13);3-4H,1-2H2;/q;;+1/p-1.
What are the key properties of sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate?
sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate has a molecular weight of 250.27 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 175798582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).