[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate

C32H58O6 — CID 102393975

IUPAC[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CCCC(COC(=O)CCCCCCC)C1OC(=O)CCCCCCC
InChIInChI=1S/C32H58O6/c1-4-7-10-13-16-22-29(33)36-25-27-20-19-21-28(26-37-30(34)23-17-14-11-8-5-2)32(27)38-31(35)24-18-15-12-9-6-3/h27-28,32H,4-26H2,1-3H3
InChIKeyFWVPUDHXJDFYTD-UHFFFAOYSA-N
MW538.81 g/mol
LogP8.48
Rot. Bonds23

About [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate

[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate (PubChem CID 102393975) has the molecular formula C32H58O6 and a molecular weight of 538.81 g/mol. Its IUPAC name is [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate.

Molecular Properties

Compound Name[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
PubChem CID102393975
Molecular FormulaC32H58O6
Molecular Weight538.81 g/mol
Exact Mass538.42
IUPAC Name[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CCCC(COC(=O)CCCCCCC)C1OC(=O)CCCCCCC
InChIInChI=1S/C32H58O6/c1-4-7-10-13-16-22-29(33)36-25-27-20-19-21-28(26-37-30(34)23-17-14-11-8-5-2)32(27)38-31(35)24-18-15-12-9-6-3/h27-28,32H,4-26H2,1-3H3
InChIKeyFWVPUDHXJDFYTD-UHFFFAOYSA-N
XLogP8.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
cyclobutylmethyl octanoate
CID 176885511
cyclobutyl pentadecanoate
CID 46229794
cycloheptylmethyl tridecanoate
CID 54548120
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclopropyl decanoate
CID 154321154
cycloheptylmethyl hexanoate
CID 54549126
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298

Frequently Asked Questions

What is the IUPAC name of [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The IUPAC name of [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate (CID 102393975) is [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate.
What is the SMILES notation for [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The canonical SMILES for [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate is CCCCCCCC(=O)OCC1CCCC(COC(=O)CCCCCCC)C1OC(=O)CCCCCCC.
What is the InChIKey of [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The InChIKey is FWVPUDHXJDFYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O6/c1-4-7-10-13-16-22-29(33)36-25-27-20-19-21-28(26-37-30(34)23-17-14-11-8-5-2)32(27)38-31(35)24-18-15-12-9-6-3/h27-28,32H,4-26H2,1-3H3.
What are the key properties of [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate has a molecular weight of 538.81 g/mol, XLogP of 8.48, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate is sourced from PubChem (CID 102393975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).