hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate

C68H128O4 — CID 133065427

IUPAChexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC
InChIInChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3
InChIKeyIVSJVQWAEPLPNK-UHFFFAOYSA-N
MW1009.77 g/mol
LogP23.03
Rot. Bonds57

About hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate

hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 133065427) has the molecular formula C68H128O4 and a molecular weight of 1009.77 g/mol. Its IUPAC name is hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate.

Molecular Properties

Compound Namehexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate
PubChem CID133065427
Molecular FormulaC68H128O4
Molecular Weight1009.77 g/mol
Exact Mass1008.98
IUPAC Namehexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC
InChIInChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3
InChIKeyIVSJVQWAEPLPNK-UHFFFAOYSA-N
XLogP23.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds57
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.77
LogP ≤ 523.03
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 hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The IUPAC name of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate (CID 133065427) is hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The canonical SMILES for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC.
What is the InChIKey of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The InChIKey is IVSJVQWAEPLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3.
What are the key properties of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 1009.77 g/mol, XLogP of 23.03, 57 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 133065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).