methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione

C45H80O4 — CID 159214024

IUPACmethane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione
SMILESC.C.C.C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2.C18H28O2.4CH4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-23(25)22(6)24;1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19;;;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3;8,10,12H,6-7,9,11,13H2,1-5H3;4*1H4/b19-12+,20-14+,21-16+;15-10+,16-12+;;;;
InChIKeyKQVOOZJGADKBRJ-HTGLHDHWSA-N
MW685.13 g/mol
LogP14.18
Rot. Bonds21

About methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione

methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione (PubChem CID 159214024) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione.

Molecular Properties

Compound Namemethane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione
PubChem CID159214024
Molecular FormulaC45H80O4
Molecular Weight685.13 g/mol
Exact Mass684.61
IUPAC Namemethane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione
SMILESC.C.C.C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2.C18H28O2.4CH4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-23(25)22(6)24;1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19;;;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3;8,10,12H,6-7,9,11,13H2,1-5H3;4*1H4/b19-12+,20-14+,21-16+;15-10+,16-12+;;;;
InChIKeyKQVOOZJGADKBRJ-HTGLHDHWSA-N
XLogP14.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione with MolForge

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Related Compounds

(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-3-one
CID 139632164
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraene
CID 11758910

Frequently Asked Questions

What is the IUPAC name of methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione?
The IUPAC name of methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione (CID 159214024) is methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione.
What is the SMILES notation for methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione?
The canonical SMILES for methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione is C.C.C.C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CC(=O)C(=O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione?
The InChIKey is KQVOOZJGADKBRJ-HTGLHDHWSA-N. The full InChI is InChI=1S/C23H36O2.C18H28O2.4CH4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-23(25)22(6)24;1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19;;;;/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3;8,10,12H,6-7,9,11,13H2,1-5H3;4*1H4/b19-12+,20-14+,21-16+;15-10+,16-12+;;;;.
What are the key properties of methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione?
methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione has a molecular weight of 685.13 g/mol, XLogP of 14.18, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione is sourced from PubChem (CID 159214024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).