methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

C36H48O2 — CID 635719

IUPACmethyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3
InChIKeyCXZXVEIFQBEHTM-UHFFFAOYSA-N
MW512.78 g/mol
LogP10.20
Rot. Bonds11

About methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (PubChem CID 635719) has the molecular formula C36H48O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Molecular Properties

Compound Namemethyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
PubChem CID635719
Molecular FormulaC36H48O2
Molecular Weight512.78 g/mol
Exact Mass512.37
IUPAC Namemethyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3
InChIKeyCXZXVEIFQBEHTM-UHFFFAOYSA-N
XLogP10.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The IUPAC name of methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate (CID 635719) is methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate.
What is the SMILES notation for methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The canonical SMILES for methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate is COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The InChIKey is CXZXVEIFQBEHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3.
What are the key properties of methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate has a molecular weight of 512.78 g/mol, XLogP of 10.20, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate is sourced from PubChem (CID 635719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).