hexadecyl octanoate;icosan-9-yl hexadecanoate

C60H120O4 — CID 175770529

IUPAChexadecyl octanoate;icosan-9-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C36H72O2.C24H48O2/c1-4-7-10-13-16-18-19-20-21-23-25-28-31-34-36(37)38-35(32-29-26-15-12-9-6-3)33-30-27-24-22-17-14-11-8-5-2;1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h35H,4-34H2,1-3H3;3-23H2,1-2H3
InChIKeyBBVRLYZGFJFLCH-UHFFFAOYSA-N
MW905.62 g/mol
LogP21.42
Rot. Bonds53

About hexadecyl octanoate;icosan-9-yl hexadecanoate

hexadecyl octanoate;icosan-9-yl hexadecanoate (PubChem CID 175770529) has the molecular formula C60H120O4 and a molecular weight of 905.62 g/mol. Its IUPAC name is hexadecyl octanoate;icosan-9-yl hexadecanoate.

Molecular Properties

Compound Namehexadecyl octanoate;icosan-9-yl hexadecanoate
PubChem CID175770529
Molecular FormulaC60H120O4
Molecular Weight905.62 g/mol
Exact Mass904.92
IUPAC Namehexadecyl octanoate;icosan-9-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C36H72O2.C24H48O2/c1-4-7-10-13-16-18-19-20-21-23-25-28-31-34-36(37)38-35(32-29-26-15-12-9-6-3)33-30-27-24-22-17-14-11-8-5-2;1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h35H,4-34H2,1-3H3;3-23H2,1-2H3
InChIKeyBBVRLYZGFJFLCH-UHFFFAOYSA-N
XLogP21.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.62
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of hexadecyl octanoate;icosan-9-yl hexadecanoate?
The IUPAC name of hexadecyl octanoate;icosan-9-yl hexadecanoate (CID 175770529) is hexadecyl octanoate;icosan-9-yl hexadecanoate.
What is the SMILES notation for hexadecyl octanoate;icosan-9-yl hexadecanoate?
The canonical SMILES for hexadecyl octanoate;icosan-9-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of hexadecyl octanoate;icosan-9-yl hexadecanoate?
The InChIKey is BBVRLYZGFJFLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2.C24H48O2/c1-4-7-10-13-16-18-19-20-21-23-25-28-31-34-36(37)38-35(32-29-26-15-12-9-6-3)33-30-27-24-22-17-14-11-8-5-2;1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h35H,4-34H2,1-3H3;3-23H2,1-2H3.
What are the key properties of hexadecyl octanoate;icosan-9-yl hexadecanoate?
hexadecyl octanoate;icosan-9-yl hexadecanoate has a molecular weight of 905.62 g/mol, XLogP of 21.42, 53 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl octanoate;icosan-9-yl hexadecanoate is sourced from PubChem (CID 175770529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).