1-(8-methylnonanoyloxy)butyl 8-methylnonanoate

C24H46O4 — CID 152618538

IUPAC1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
SMILESCCCC(OC(=O)CCCCCCC(C)C)OC(=O)CCCCCCC(C)C
InChIInChI=1S/C24H46O4/c1-6-15-24(27-22(25)18-13-9-7-11-16-20(2)3)28-23(26)19-14-10-8-12-17-21(4)5/h20-21,24H,6-19H2,1-5H3
InChIKeyZBAMFTKLTDPFSW-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.19
Rot. Bonds18

About 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate

1-(8-methylnonanoyloxy)butyl 8-methylnonanoate (PubChem CID 152618538) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate.

Molecular Properties

Compound Name1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
PubChem CID152618538
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
SMILESCCCC(OC(=O)CCCCCCC(C)C)OC(=O)CCCCCCC(C)C
InChIInChI=1S/C24H46O4/c1-6-15-24(27-22(25)18-13-9-7-11-16-20(2)3)28-23(26)19-14-10-8-12-17-21(4)5/h20-21,24H,6-19H2,1-5H3
InChIKeyZBAMFTKLTDPFSW-UHFFFAOYSA-N
XLogP7.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decanoyloxybutyl decanoate
CID 141030652
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
heptadecan-9-yl 9-methyldecanoate
CID 168796199
icosan-9-yl 8-methylnonanoate
CID 141252273
1-acetyloxybutyl hexanoate
CID 57134714
propan-2-yl 6-methylheptanoate
CID 23338189
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316

Frequently Asked Questions

What is the IUPAC name of 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate?
The IUPAC name of 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate (CID 152618538) is 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate.
What is the SMILES notation for 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate?
The canonical SMILES for 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate is CCCC(OC(=O)CCCCCCC(C)C)OC(=O)CCCCCCC(C)C.
What is the InChIKey of 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate?
The InChIKey is ZBAMFTKLTDPFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-6-15-24(27-22(25)18-13-9-7-11-16-20(2)3)28-23(26)19-14-10-8-12-17-21(4)5/h20-21,24H,6-19H2,1-5H3.
What are the key properties of 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate?
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate has a molecular weight of 398.63 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylnonanoyloxy)butyl 8-methylnonanoate is sourced from PubChem (CID 152618538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).