2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene

C40H58 — CID 170459249

IUPAC2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)/C=C/C=C/C(C)/C=C/C/C(C)=C/CC2=C(C)CCCC2(C)C)C(C)(C)CC=C1
InChIInChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-21,23,25-27,31-32H,16,22,24,28-30H2,1-10H3/b17-11+,18-12+,19-13+,20-14+,27-25+,33-21+,34-26+
InChIKeyDHMPCIWXGCEZKA-KECZZFOJSA-N
MW538.90 g/mol
LogP12.54
Rot. Bonds12

About 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene

2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene (PubChem CID 170459249) has the molecular formula C40H58 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene
PubChem CID170459249
Molecular FormulaC40H58
Molecular Weight538.90 g/mol
Exact Mass538.45
IUPAC Name2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)/C=C/C=C/C(C)/C=C/C/C(C)=C/CC2=C(C)CCCC2(C)C)C(C)(C)CC=C1
InChIInChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-21,23,25-27,31-32H,16,22,24,28-30H2,1-10H3/b17-11+,18-12+,19-13+,20-14+,27-25+,33-21+,34-26+
InChIKeyDHMPCIWXGCEZKA-KECZZFOJSA-N
XLogP12.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1E,7E,9E,11Z,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
CID 162639675
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 71295763
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 6436043
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
CID 5280867
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
CID 18653756
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]azanium
CID 101457103

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene?
The IUPAC name of 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene (CID 170459249) is 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene?
The canonical SMILES for 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene is CC1=C(/C=C/C(C)=C/C=C/C(C)/C=C/C=C/C(C)/C=C/C/C(C)=C/CC2=C(C)CCCC2(C)C)C(C)(C)CC=C1.
What is the InChIKey of 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene?
The InChIKey is DHMPCIWXGCEZKA-KECZZFOJSA-N. The full InChI is InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-21,23,25-27,31-32H,16,22,24,28-30H2,1-10H3/b17-11+,18-12+,19-13+,20-14+,27-25+,33-21+,34-26+.
What are the key properties of 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene?
2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene has a molecular weight of 538.90 g/mol, XLogP of 12.54, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1-[(1E,3E,5E,8E,10E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,8,10,13,16-heptaenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 170459249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).