2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one

C41H62O2 — CID 163068044

IUPAC2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
SMILESCOC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3
InChIKeyBDEDHHUJFASDSN-UHFFFAOYSA-N
MW586.95 g/mol
LogP12.41
Rot. Bonds20

About 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one

2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one (PubChem CID 163068044) has the molecular formula C41H62O2 and a molecular weight of 586.95 g/mol. Its IUPAC name is 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one.

Molecular Properties

Compound Name2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
PubChem CID163068044
Molecular FormulaC41H62O2
Molecular Weight586.95 g/mol
Exact Mass586.47
IUPAC Name2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
SMILESCOC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3
InChIKeyBDEDHHUJFASDSN-UHFFFAOYSA-N
XLogP12.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one?
The IUPAC name of 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one (CID 163068044) is 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one.
What is the SMILES notation for 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one?
The canonical SMILES for 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one is COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one?
The InChIKey is BDEDHHUJFASDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3.
What are the key properties of 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one?
2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one has a molecular weight of 586.95 g/mol, XLogP of 12.41, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one is sourced from PubChem (CID 163068044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).