non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate

C40H74NO5P — CID 123887868

IUPACnon-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
SMILESCCCCCCC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCCCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C40H74NO5P/c1-5-7-9-11-13-19-25-34-45-38(42)30-23-17-15-21-27-36-47(40(44)32-29-33-41(3)4)37-28-22-16-18-24-31-39(43)46-35-26-20-14-12-10-8-6-2/h19-20,25-26H,5-18,21-24,27-37H2,1-4H3
InChIKeyKSDXOZZGFIKUFB-UHFFFAOYSA-N
MW680.01 g/mol
LogP11.16
Rot. Bonds35

About non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate

non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate (PubChem CID 123887868) has the molecular formula C40H74NO5P and a molecular weight of 680.01 g/mol. Its IUPAC name is non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate.

Molecular Properties

Compound Namenon-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
PubChem CID123887868
Molecular FormulaC40H74NO5P
Molecular Weight680.01 g/mol
Exact Mass679.53
IUPAC Namenon-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
SMILESCCCCCCC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCCCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C40H74NO5P/c1-5-7-9-11-13-19-25-34-45-38(42)30-23-17-15-21-27-36-47(40(44)32-29-33-41(3)4)37-28-22-16-18-24-31-39(43)46-35-26-20-14-12-10-8-6-2/h19-20,25-26H,5-18,21-24,27-37H2,1-4H3
InChIKeyKSDXOZZGFIKUFB-UHFFFAOYSA-N
XLogP11.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.01
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
CID 123477830
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate?
The IUPAC name of non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate (CID 123887868) is non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate.
What is the SMILES notation for non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate?
The canonical SMILES for non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate is CCCCCCC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCCCCCC)C(=O)CCCN(C)C.
What is the InChIKey of non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate?
The InChIKey is KSDXOZZGFIKUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74NO5P/c1-5-7-9-11-13-19-25-34-45-38(42)30-23-17-15-21-27-36-47(40(44)32-29-33-41(3)4)37-28-22-16-18-24-31-39(43)46-35-26-20-14-12-10-8-6-2/h19-20,25-26H,5-18,21-24,27-37H2,1-4H3.
What are the key properties of non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate?
non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate has a molecular weight of 680.01 g/mol, XLogP of 11.16, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate is sourced from PubChem (CID 123887868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).