2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

C42H60O3 — CID 162920425

IUPAC2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
SMILESCOC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC
InChIInChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3
InChIKeyKSAQIRSWZGLSET-UHFFFAOYSA-N
MW612.94 g/mol
LogP11.59
Rot. Bonds19

About 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one (PubChem CID 162920425) has the molecular formula C42H60O3 and a molecular weight of 612.94 g/mol. Its IUPAC name is 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one.

Molecular Properties

Compound Name2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
PubChem CID162920425
Molecular FormulaC42H60O3
Molecular Weight612.94 g/mol
Exact Mass612.45
IUPAC Name2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
SMILESCOC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC
InChIInChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3
InChIKeyKSAQIRSWZGLSET-UHFFFAOYSA-N
XLogP11.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one?
The IUPAC name of 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one (CID 162920425) is 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one.
What is the SMILES notation for 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one?
The canonical SMILES for 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one is COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC.
What is the InChIKey of 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one?
The InChIKey is KSAQIRSWZGLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3.
What are the key properties of 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one?
2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one has a molecular weight of 612.94 g/mol, XLogP of 11.59, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one is sourced from PubChem (CID 162920425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).