bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate

C45H72O4 — CID 87993813

IUPACbis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)CCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C45H72O4/c1-34(2)18-13-22-38(9)28-30-42(32-40(11)24-15-20-36(5)6)48-44(46)26-17-27-45(47)49-43(33-41(12)25-16-21-37(7)8)31-29-39(10)23-14-19-35(3)4/h18-21,28-29,32-33,42-43H,13-17,22-27,30-31H2,1-12H3/b38-28+,39-29+,40-32+,41-33+
InChIKeyGMOZPGSQUIDCRL-LTAJOZCJSA-N
MW677.07 g/mol
LogP13.53
Rot. Bonds24

About bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate

bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate (PubChem CID 87993813) has the molecular formula C45H72O4 and a molecular weight of 677.07 g/mol. Its IUPAC name is bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate.

Molecular Properties

Compound Namebis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
PubChem CID87993813
Molecular FormulaC45H72O4
Molecular Weight677.07 g/mol
Exact Mass676.54
IUPAC Namebis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)CCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C45H72O4/c1-34(2)18-13-22-38(9)28-30-42(32-40(11)24-15-20-36(5)6)48-44(46)26-17-27-45(47)49-43(33-41(12)25-16-21-37(7)8)31-29-39(10)23-14-19-35(3)4/h18-21,28-29,32-33,42-43H,13-17,22-27,30-31H2,1-12H3/b38-28+,39-29+,40-32+,41-33+
InChIKeyGMOZPGSQUIDCRL-LTAJOZCJSA-N
XLogP13.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554
[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate
CID 57276463
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate
CID 87586510
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
CID 46913634
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid
CID 177068347
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076

Frequently Asked Questions

What is the IUPAC name of bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate?
The IUPAC name of bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate (CID 87993813) is bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate.
What is the SMILES notation for bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate?
The canonical SMILES for bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate is CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)CCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate?
The InChIKey is GMOZPGSQUIDCRL-LTAJOZCJSA-N. The full InChI is InChI=1S/C45H72O4/c1-34(2)18-13-22-38(9)28-30-42(32-40(11)24-15-20-36(5)6)48-44(46)26-17-27-45(47)49-43(33-41(12)25-16-21-37(7)8)31-29-39(10)23-14-19-35(3)4/h18-21,28-29,32-33,42-43H,13-17,22-27,30-31H2,1-12H3/b38-28+,39-29+,40-32+,41-33+.
What are the key properties of bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate?
bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate has a molecular weight of 677.07 g/mol, XLogP of 13.53, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate is sourced from PubChem (CID 87993813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).