(8-methyl-17-oxooctadecan-7-yl) octadecanoate

C37H72O3 — CID 166958874

IUPAC(8-methyl-17-oxooctadecan-7-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)C(C)CCCCCCCCC(C)=O
InChIInChI=1S/C37H72O3/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37(39)40-36(32-28-10-8-6-2)34(3)30-26-23-21-22-24-27-31-35(4)38/h34,36H,5-33H2,1-4H3
InChIKeyUNXRKXUADULIDU-UHFFFAOYSA-N
MW564.98 g/mol
LogP12.48
Rot. Bonds32

About (8-methyl-17-oxooctadecan-7-yl) octadecanoate

(8-methyl-17-oxooctadecan-7-yl) octadecanoate (PubChem CID 166958874) has the molecular formula C37H72O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is (8-methyl-17-oxooctadecan-7-yl) octadecanoate.

Molecular Properties

Compound Name(8-methyl-17-oxooctadecan-7-yl) octadecanoate
PubChem CID166958874
Molecular FormulaC37H72O3
Molecular Weight564.98 g/mol
Exact Mass564.55
IUPAC Name(8-methyl-17-oxooctadecan-7-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)C(C)CCCCCCCCC(C)=O
InChIInChI=1S/C37H72O3/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37(39)40-36(32-28-10-8-6-2)34(3)30-26-23-21-22-24-27-31-35(4)38/h34,36H,5-33H2,1-4H3
InChIKeyUNXRKXUADULIDU-UHFFFAOYSA-N
XLogP12.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate
CID 170129115
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763

Frequently Asked Questions

What is the IUPAC name of (8-methyl-17-oxooctadecan-7-yl) octadecanoate?
The IUPAC name of (8-methyl-17-oxooctadecan-7-yl) octadecanoate (CID 166958874) is (8-methyl-17-oxooctadecan-7-yl) octadecanoate.
What is the SMILES notation for (8-methyl-17-oxooctadecan-7-yl) octadecanoate?
The canonical SMILES for (8-methyl-17-oxooctadecan-7-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)C(C)CCCCCCCCC(C)=O.
What is the InChIKey of (8-methyl-17-oxooctadecan-7-yl) octadecanoate?
The InChIKey is UNXRKXUADULIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O3/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37(39)40-36(32-28-10-8-6-2)34(3)30-26-23-21-22-24-27-31-35(4)38/h34,36H,5-33H2,1-4H3.
What are the key properties of (8-methyl-17-oxooctadecan-7-yl) octadecanoate?
(8-methyl-17-oxooctadecan-7-yl) octadecanoate has a molecular weight of 564.98 g/mol, XLogP of 12.48, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-17-oxooctadecan-7-yl) octadecanoate is sourced from PubChem (CID 166958874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).