(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene

C48H74O2 — CID 58409847

IUPAC(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESC/C=c1/c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)/c1=C/C
InChIInChI=1S/C48H74O2/c1-14-44-45(15-2)48(50-13)46(43(11)47(44)49-12)35-34-42(10)33-21-32-41(9)31-20-30-40(8)29-19-28-39(7)27-18-26-38(6)25-17-24-37(5)23-16-22-36(3)4/h14-15,22,24,26,28,30,32,34H,16-21,23,25,27,29,31,33,35H2,1-13H3/b37-24+,38-26+,39-28+,40-30+,41-32+,42-34+,44-14+,45-15+
InChIKeyDYJINZPVGFANSU-DFIFZSQVSA-N
MW683.12 g/mol
LogP13.48
Rot. Bonds22

About (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene

(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene (PubChem CID 58409847) has the molecular formula C48H74O2 and a molecular weight of 683.12 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
PubChem CID58409847
Molecular FormulaC48H74O2
Molecular Weight683.12 g/mol
Exact Mass682.57
IUPAC Name(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESC/C=c1/c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)/c1=C/C
InChIInChI=1S/C48H74O2/c1-14-44-45(15-2)48(50-13)46(43(11)47(44)49-12)35-34-42(10)33-21-32-41(9)31-20-30-40(8)29-19-28-39(7)27-18-26-38(6)25-17-24-37(5)23-16-22-36(3)4/h14-15,22,24,26,28,30,32,34H,16-21,23,25,27,29,31,33,35H2,1-13H3/b37-24+,38-26+,39-28+,40-30+,41-32+,42-34+,44-14+,45-15+
InChIKeyDYJINZPVGFANSU-DFIFZSQVSA-N
XLogP13.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.12
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene (CID 58409847) is (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene is C/C=c1/c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)/c1=C/C.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The InChIKey is DYJINZPVGFANSU-DFIFZSQVSA-N. The full InChI is InChI=1S/C48H74O2/c1-14-44-45(15-2)48(50-13)46(43(11)47(44)49-12)35-34-42(10)33-21-32-41(9)31-20-30-40(8)29-19-28-39(7)27-18-26-38(6)25-17-24-37(5)23-16-22-36(3)4/h14-15,22,24,26,28,30,32,34H,16-21,23,25,27,29,31,33,35H2,1-13H3/b37-24+,38-26+,39-28+,40-30+,41-32+,42-34+,44-14+,45-15+.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
(5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene has a molecular weight of 683.12 g/mol, XLogP of 13.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 58409847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).