(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate

C36H59O3- — CID 131740924

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.CCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C20H28O.C16H32O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2-15H2,1H3,(H,17,18)/p-1/b9-6+,12-11+,16-8+,17-13+;
InChIKeySVLIJQOLCSMADM-FUTAMACOSA-M
MW539.87 g/mol
LogP9.93
Rot. Bonds19

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate (PubChem CID 131740924) has the molecular formula C36H59O3- and a molecular weight of 539.87 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate
PubChem CID131740924
Molecular FormulaC36H59O3-
Molecular Weight539.87 g/mol
Exact Mass539.45
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.CCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C20H28O.C16H32O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2-15H2,1H3,(H,17,18)/p-1/b9-6+,12-11+,16-8+,17-13+;
InChIKeySVLIJQOLCSMADM-FUTAMACOSA-M
XLogP9.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate (CID 131740924) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.CCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate?
The InChIKey is SVLIJQOLCSMADM-FUTAMACOSA-M. The full InChI is InChI=1S/C20H28O.C16H32O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2-15H2,1H3,(H,17,18)/p-1/b9-6+,12-11+,16-8+,17-13+;.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate has a molecular weight of 539.87 g/mol, XLogP of 9.93, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hexadecanoate is sourced from PubChem (CID 131740924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).