icosan-10-yl decanoate

C30H60O2 — CID 152733830

IUPACicosan-10-yl decanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-13-16-19-21-24-27-29(26-23-20-17-14-11-8-5-2)32-30(31)28-25-22-18-15-12-9-6-3/h29H,4-28H2,1-3H3
InChIKeyZYEHCRCNUXMDDZ-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.71
Rot. Bonds26

About icosan-10-yl decanoate

icosan-10-yl decanoate (PubChem CID 152733830) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is icosan-10-yl decanoate.

Molecular Properties

Compound Nameicosan-10-yl decanoate
PubChem CID152733830
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Nameicosan-10-yl decanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-13-16-19-21-24-27-29(26-23-20-17-14-11-8-5-2)32-30(31)28-25-22-18-15-12-9-6-3/h29H,4-28H2,1-3H3
InChIKeyZYEHCRCNUXMDDZ-UHFFFAOYSA-N
XLogP10.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.71
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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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688

Frequently Asked Questions

What is the IUPAC name of icosan-10-yl decanoate?
The IUPAC name of icosan-10-yl decanoate (CID 152733830) is icosan-10-yl decanoate.
What is the SMILES notation for icosan-10-yl decanoate?
The canonical SMILES for icosan-10-yl decanoate is CCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of icosan-10-yl decanoate?
The InChIKey is ZYEHCRCNUXMDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-4-7-10-13-16-19-21-24-27-29(26-23-20-17-14-11-8-5-2)32-30(31)28-25-22-18-15-12-9-6-3/h29H,4-28H2,1-3H3.
What are the key properties of icosan-10-yl decanoate?
icosan-10-yl decanoate has a molecular weight of 452.81 g/mol, XLogP of 10.71, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-10-yl decanoate is sourced from PubChem (CID 152733830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).