6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate

C21H38O4 — CID 140963269

IUPAC6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OC1CCCCC1
InChIInChI=1S/C21H38O4/c1-18(2)12-6-3-4-11-17-24-20(22)15-9-10-16-21(23)25-19-13-7-5-8-14-19/h18-19H,3-17H2,1-2H3
InChIKeyNMDMIUQIQZJJLI-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.57
Rot. Bonds13

About 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate

6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate (PubChem CID 140963269) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate.

Molecular Properties

Compound Name6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
PubChem CID140963269
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
SMILESCC(C)CCCCCCOC(=O)CCCCC(=O)OC1CCCCC1
InChIInChI=1S/C21H38O4/c1-18(2)12-6-3-4-11-17-24-20(22)15-9-10-16-21(23)25-19-13-7-5-8-14-19/h18-19H,3-17H2,1-2H3
InChIKeyNMDMIUQIQZJJLI-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.57
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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate?
The IUPAC name of 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate (CID 140963269) is 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate.
What is the SMILES notation for 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate?
The canonical SMILES for 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate is CC(C)CCCCCCOC(=O)CCCCC(=O)OC1CCCCC1.
What is the InChIKey of 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate?
The InChIKey is NMDMIUQIQZJJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-18(2)12-6-3-4-11-17-24-20(22)15-9-10-16-21(23)25-19-13-7-5-8-14-19/h18-19H,3-17H2,1-2H3.
What are the key properties of 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate?
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate is sourced from PubChem (CID 140963269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).