1-pentadecanoyloxyoctyl pentadecanoate

C38H74O4 — CID 140629767

IUPAC1-pentadecanoyloxyoctyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4/c1-4-7-10-13-15-17-19-21-23-25-28-30-33-36(39)41-38(35-32-27-12-9-6-3)42-37(40)34-31-29-26-24-22-20-18-16-14-11-8-5-2/h38H,4-35H2,1-3H3
InChIKeyKKVKOLUWYHBLEV-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.94
Rot. Bonds34

About 1-pentadecanoyloxyoctyl pentadecanoate

1-pentadecanoyloxyoctyl pentadecanoate (PubChem CID 140629767) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 1-pentadecanoyloxyoctyl pentadecanoate.

Molecular Properties

Compound Name1-pentadecanoyloxyoctyl pentadecanoate
PubChem CID140629767
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name1-pentadecanoyloxyoctyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H74O4/c1-4-7-10-13-15-17-19-21-23-25-28-30-33-36(39)41-38(35-32-27-12-9-6-3)42-37(40)34-31-29-26-24-22-20-18-16-14-11-8-5-2/h38H,4-35H2,1-3H3
InChIKeyKKVKOLUWYHBLEV-UHFFFAOYSA-N
XLogP12.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.94
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-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-acetyloxybutyl hexanoate
CID 57134714
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1-pentadecanoyloxyoctyl pentadecanoate?
The IUPAC name of 1-pentadecanoyloxyoctyl pentadecanoate (CID 140629767) is 1-pentadecanoyloxyoctyl pentadecanoate.
What is the SMILES notation for 1-pentadecanoyloxyoctyl pentadecanoate?
The canonical SMILES for 1-pentadecanoyloxyoctyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-pentadecanoyloxyoctyl pentadecanoate?
The InChIKey is KKVKOLUWYHBLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-4-7-10-13-15-17-19-21-23-25-28-30-33-36(39)41-38(35-32-27-12-9-6-3)42-37(40)34-31-29-26-24-22-20-18-16-14-11-8-5-2/h38H,4-35H2,1-3H3.
What are the key properties of 1-pentadecanoyloxyoctyl pentadecanoate?
1-pentadecanoyloxyoctyl pentadecanoate has a molecular weight of 595.01 g/mol, XLogP of 12.94, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecanoyloxyoctyl pentadecanoate is sourced from PubChem (CID 140629767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).