6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate

C27H50O4 — CID 91713281

IUPAC6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCC1CCCC1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-30-26(28)21-16-17-22-27(29)31-24-25-19-14-15-20-25/h25H,2-24H2,1H3
InChIKeyYZXWUFATGSBENW-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.91
Rot. Bonds21

About 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate

6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate (PubChem CID 91713281) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate.

Molecular Properties

Compound Name6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
PubChem CID91713281
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCC1CCCC1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-30-26(28)21-16-17-22-27(29)31-24-25-19-14-15-20-25/h25H,2-24H2,1H3
InChIKeyYZXWUFATGSBENW-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.91
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

cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
octadecyl octanoate;octyl octanoate
CID 161346280

Frequently Asked Questions

What is the IUPAC name of 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate?
The IUPAC name of 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate (CID 91713281) is 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate.
What is the SMILES notation for 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate?
The canonical SMILES for 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate is CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCC1CCCC1.
What is the InChIKey of 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate?
The InChIKey is YZXWUFATGSBENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-30-26(28)21-16-17-22-27(29)31-24-25-19-14-15-20-25/h25H,2-24H2,1H3.
What are the key properties of 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate?
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate has a molecular weight of 438.69 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate is sourced from PubChem (CID 91713281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).