dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate

C34H60O6 — CID 123484747

IUPACdicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate
SMILESCCC(C)CCCCC(=O)OC(CCCCCC(=O)OC1CCCCC1)CCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C34H60O6/c1-3-28(2)18-16-17-27-34(37)40-31(23-12-6-14-25-32(35)38-29-19-8-4-9-20-29)24-13-7-15-26-33(36)39-30-21-10-5-11-22-30/h28-31H,3-27H2,1-2H3
InChIKeyJQSRFIQHBVLYLH-UHFFFAOYSA-N
MW564.85 g/mol
LogP9.16
Rot. Bonds21

About dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate

dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate (PubChem CID 123484747) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate.

Molecular Properties

Compound Namedicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate
PubChem CID123484747
Molecular FormulaC34H60O6
Molecular Weight564.85 g/mol
Exact Mass564.44
IUPAC Namedicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate
SMILESCCC(C)CCCCC(=O)OC(CCCCCC(=O)OC1CCCCC1)CCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C34H60O6/c1-3-28(2)18-16-17-27-34(37)40-31(23-12-6-14-25-32(35)38-29-19-8-4-9-20-29)24-13-7-15-26-33(36)39-30-21-10-5-11-22-30/h28-31H,3-27H2,1-2H3
InChIKeyJQSRFIQHBVLYLH-UHFFFAOYSA-N
XLogP9.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 59.16
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

[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131811610
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
dicyclohexyl pentanedioate
CID 15593941
[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 14-methylhexadecanoate
CID 131803090

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate?
The IUPAC name of dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate (CID 123484747) is dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate.
What is the SMILES notation for dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate?
The canonical SMILES for dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate is CCC(C)CCCCC(=O)OC(CCCCCC(=O)OC1CCCCC1)CCCCCC(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate?
The InChIKey is JQSRFIQHBVLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O6/c1-3-28(2)18-16-17-27-34(37)40-31(23-12-6-14-25-32(35)38-29-19-8-4-9-20-29)24-13-7-15-26-33(36)39-30-21-10-5-11-22-30/h28-31H,3-27H2,1-2H3.
What are the key properties of dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate?
dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate has a molecular weight of 564.85 g/mol, XLogP of 9.16, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate is sourced from PubChem (CID 123484747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).