disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

C20H22Na2O4 — CID 172878446

IUPACdisodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILESCC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)/C=C/C=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5?,11-7+,12-8?,15-9?,16-10?,17-13+,18-14?;;
InChIKeyRMDMBHQVNHQDDD-FQNGGQQVSA-L
MW372.37 g/mol
LogP-4.05
Rot. Bonds8

About disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (PubChem CID 172878446) has the molecular formula C20H22Na2O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate.

Molecular Properties

Compound Namedisodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
PubChem CID172878446
Molecular FormulaC20H22Na2O4
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Namedisodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILESCC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)/C=C/C=C(\C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5?,11-7+,12-8?,15-9?,16-10?,17-13+,18-14?;;
InChIKeyRMDMBHQVNHQDDD-FQNGGQQVSA-L
XLogP-4.05
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-4.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate with MolForge

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Related Compounds

sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 59446216
(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 10496105
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 11588258
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;methyl (2E)-2-methylpenta-2,4-dienoate;methyl (2E,4E,6E,8E,10E,12E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate
CID 161323536
4-methylocta-2,4,6-trienedial
CID 74956406
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423

Frequently Asked Questions

What is the IUPAC name of disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate?
The IUPAC name of disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (CID 172878446) is disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate.
What is the SMILES notation for disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate?
The canonical SMILES for disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is CC(C=CC=C(C)C(=O)[O-])=CC=CC=C(C)/C=C/C=C(\C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate?
The InChIKey is RMDMBHQVNHQDDD-FQNGGQQVSA-L. The full InChI is InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5?,11-7+,12-8?,15-9?,16-10?,17-13+,18-14?;;.
What are the key properties of disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate?
disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate has a molecular weight of 372.37 g/mol, XLogP of -4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is sourced from PubChem (CID 172878446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).