5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate

C22H38O4 — CID 91694414

IUPAC5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-12-18-25-21(23)16-13-17-22(24)26-19-20-14-10-9-11-15-20/h6-7,20H,2-5,8-19H2,1H3/b7-6+
InChIKeySHOKANVKEHDULA-VOTSOKGWSA-N
MW366.54 g/mol
LogP5.74
Rot. Bonds14

About 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate

5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate (PubChem CID 91694414) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
PubChem CID91694414
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-12-18-25-21(23)16-13-17-22(24)26-19-20-14-10-9-11-15-20/h6-7,20H,2-5,8-19H2,1H3/b7-6+
InChIKeySHOKANVKEHDULA-VOTSOKGWSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
cyclobutylmethyl octanoate
CID 176885511
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
butyl undec-5-enoate
CID 123460322
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
tetratriacontyl icos-13-enoate
CID 166098019
dodecyl (Z)-triacont-12-enoate
CID 170849367

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate (CID 91694414) is 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate is CCCCC/C=C/CCCOC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate?
The InChIKey is SHOKANVKEHDULA-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-12-18-25-21(23)16-13-17-22(24)26-19-20-14-10-9-11-15-20/h6-7,20H,2-5,8-19H2,1H3/b7-6+.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate?
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate is sourced from PubChem (CID 91694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).