[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid

C72H120O4 — CID 88505746

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C56H88O2.C16H32O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-34-51(38-35-45(2)28-24-29-46(3)36-39-52-49(6)32-26-42-55(52,8)9)54(57)58-44-41-48(5)31-25-30-47(4)37-40-53-50(7)33-27-43-56(53,10)11;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h24-25,28-31,35-37,39-41,51H,12-23,26-27,32-34,38,42-44H2,1-11H3;2-15H2,1H3,(H,17,18)
InChIKeyDXBUGHSGIORCNG-UHFFFAOYSA-N
MW1049.75 g/mol
LogP23.24
Rot. Bonds40

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid (PubChem CID 88505746) has the molecular formula C72H120O4 and a molecular weight of 1049.75 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid
PubChem CID88505746
Molecular FormulaC72H120O4
Molecular Weight1049.75 g/mol
Exact Mass1048.92
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C56H88O2.C16H32O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-34-51(38-35-45(2)28-24-29-46(3)36-39-52-49(6)32-26-42-55(52,8)9)54(57)58-44-41-48(5)31-25-30-47(4)37-40-53-50(7)33-27-43-56(53,10)11;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h24-25,28-31,35-37,39-41,51H,12-23,26-27,32-34,38,42-44H2,1-11H3;2-15H2,1H3,(H,17,18)
InChIKeyDXBUGHSGIORCNG-UHFFFAOYSA-N
XLogP23.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.75
LogP ≤ 523.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid with MolForge

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Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid
CID 130234578
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165305781
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
CID 175595647
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87603032
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate
CID 90094147
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555
sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
CID 102244750
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 54106493
[(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate
CID 71752040

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid (CID 88505746) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid is CCCCCCCCCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid?
The InChIKey is DXBUGHSGIORCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88O2.C16H32O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-34-51(38-35-45(2)28-24-29-46(3)36-39-52-49(6)32-26-42-55(52,8)9)54(57)58-44-41-48(5)31-25-30-47(4)37-40-53-50(7)33-27-43-56(53,10)11;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h24-25,28-31,35-37,39-41,51H,12-23,26-27,32-34,38,42-44H2,1-11H3;2-15H2,1H3,(H,17,18).
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid has a molecular weight of 1049.75 g/mol, XLogP of 23.24, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid is sourced from PubChem (CID 88505746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).