(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one

C41H82O2 — CID 11963521

IUPAC(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one
SMILESCOC(C)(C)C(=O)CC[C@@H](C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C41H82O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h33-39H,12-32H2,1-11H3/t34?,35?,36?,37?,38?,39-/m0/s1
InChIKeyCRRAOYLRPUHJGQ-NCBJGFARSA-N
MW607.11 g/mol
LogP13.65
Rot. Bonds30

About (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one

(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one (PubChem CID 11963521) has the molecular formula C41H82O2 and a molecular weight of 607.11 g/mol. Its IUPAC name is (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one.

Molecular Properties

Compound Name(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one
PubChem CID11963521
Molecular FormulaC41H82O2
Molecular Weight607.11 g/mol
Exact Mass606.63
IUPAC Name(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one
SMILESCOC(C)(C)C(=O)CC[C@@H](C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C41H82O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h33-39H,12-32H2,1-11H3/t34?,35?,36?,37?,38?,39-/m0/s1
InChIKeyCRRAOYLRPUHJGQ-NCBJGFARSA-N
XLogP13.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one?
The IUPAC name of (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one (CID 11963521) is (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one.
What is the SMILES notation for (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one?
The canonical SMILES for (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one is COC(C)(C)C(=O)CC[C@@H](C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one?
The InChIKey is CRRAOYLRPUHJGQ-NCBJGFARSA-N. The full InChI is InChI=1S/C41H82O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h33-39H,12-32H2,1-11H3/t34?,35?,36?,37?,38?,39-/m0/s1.
What are the key properties of (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one?
(6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one has a molecular weight of 607.11 g/mol, XLogP of 13.65, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacontan-3-one is sourced from PubChem (CID 11963521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).