disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)

C24H26Na2O6 — CID 174884732

IUPACdisodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
SMILESCC(C)CCC(=O)O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/2C9H8O2.C6H12O2.2Na/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4-6(7)8;;/h2*1-7H,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);;/q;;;2*+1/p-2
InChIKeyYHOMTWAASARJGB-UHFFFAOYSA-L
MW456.45 g/mol
LogP-3.59
Rot. Bonds7

About disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)

disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate) (PubChem CID 174884732) has the molecular formula C24H26Na2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate).

Molecular Properties

Compound Namedisodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
PubChem CID174884732
Molecular FormulaC24H26Na2O6
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Namedisodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
SMILESCC(C)CCC(=O)O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/2C9H8O2.C6H12O2.2Na/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4-6(7)8;;/h2*1-7H,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);;/q;;;2*+1/p-2
InChIKeyYHOMTWAASARJGB-UHFFFAOYSA-L
XLogP-3.59
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 5-3.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
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
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
CID 122707294
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995

Frequently Asked Questions

What is the IUPAC name of disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)?
The IUPAC name of disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate) (CID 174884732) is disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate).
What is the SMILES notation for disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)?
The canonical SMILES for disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate) is CC(C)CCC(=O)O.O=C([O-])C=Cc1ccccc1.O=C([O-])C=Cc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)?
The InChIKey is YHOMTWAASARJGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O2.C6H12O2.2Na/c2*10-9(11)7-6-8-4-2-1-3-5-8;1-5(2)3-4-6(7)8;;/h2*1-7H,(H,10,11);5H,3-4H2,1-2H3,(H,7,8);;/q;;;2*+1/p-2.
What are the key properties of disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)?
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate) has a molecular weight of 456.45 g/mol, XLogP of -3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate) is sourced from PubChem (CID 174884732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).