octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate

C72H136O4 — CID 133065464

IUPACoctadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC
InChIInChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3
InChIKeyQAULRAMPYGGWGI-UHFFFAOYSA-N
MW1065.88 g/mol
LogP24.59
Rot. Bonds61

About octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate

octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 133065464) has the molecular formula C72H136O4 and a molecular weight of 1065.88 g/mol. Its IUPAC name is octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate.

Molecular Properties

Compound Nameoctadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate
PubChem CID133065464
Molecular FormulaC72H136O4
Molecular Weight1065.88 g/mol
Exact Mass1065.04
IUPAC Nameoctadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC
InChIInChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3
InChIKeyQAULRAMPYGGWGI-UHFFFAOYSA-N
XLogP24.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds61
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.88
LogP ≤ 524.59
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'}

Analyze octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate with MolForge

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Related Compounds

Oleyl Oleate
CID 5364672
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Cetyl Oleate
CID 5377655
Chaulmoogric acid ethyl ester
CID 23615635
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Myristyl oleate
CID 5365034
Stearyl oleate
CID 5365194
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Oleyl Stearate
CID 5367704
Stearyl Linoleate
CID 6436474
Oleyl Linoleate
CID 6436476

Frequently Asked Questions

What is the IUPAC name of octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The IUPAC name of octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate (CID 133065464) is octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The canonical SMILES for octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC.
What is the InChIKey of octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate?
The InChIKey is QAULRAMPYGGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-40-47-55-65-75-71(73)61-53-45-39-37-38-44-52-60-70-68(64-63-67(57-49-15-11-7-3)69(70)59-51-16-12-8-4)58-50-43-42-46-54-62-72(74)76-66-56-48-41-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h52,60,63-64,67-70H,5-51,53-59,61-62,65-66H2,1-4H3.
What are the key properties of octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate?
octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 1065.88 g/mol, XLogP of 24.59, 61 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 10-[5,6-dihexyl-2-(8-octadecoxy-8-oxooctyl)cyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 133065464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).