[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate

C24H44O4 — CID 10862202

IUPAC[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1CCCC[C@@H]1COC(=O)CCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-17-23(25)27-19-21-15-13-14-16-22(21)20-28-24(26)18-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyXMDSNDCZFSKFFX-FGZHOGPDSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds16

About [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate

[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate (PubChem CID 10862202) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate.

Molecular Properties

Compound Name[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
PubChem CID10862202
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1CCCC[C@@H]1COC(=O)CCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-17-23(25)27-19-21-15-13-14-16-22(21)20-28-24(26)18-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyXMDSNDCZFSKFFX-FGZHOGPDSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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

[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
[(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
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
spiro[5.5]undecan-5-ylmethyl octadecanoate
CID 22759869
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The IUPAC name of [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate (CID 10862202) is [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate.
What is the SMILES notation for [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The canonical SMILES for [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1CCCC[C@@H]1COC(=O)CCCCCCC.
What is the InChIKey of [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
The InChIKey is XMDSNDCZFSKFFX-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-17-23(25)27-19-21-15-13-14-16-22(21)20-28-24(26)18-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate?
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate is sourced from PubChem (CID 10862202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).