heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum

C42H82MoNO5- — CID 156709898

IUPACheptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
SMILES[CH2-]CN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCOC(=O)OCCCCCCCCCC.[Mo]
InChIInChI=1S/C42H82NO5.Mo/c1-5-9-12-15-18-19-25-31-38-46-42(45)47-39-32-30-37-43(8-4)36-29-24-20-23-28-35-41(44)48-40(33-26-21-16-13-10-6-2)34-27-22-17-14-11-7-3;/h40H,4-39H2,1-3H3;/q-1;
InChIKeyJICXYAPUUARXQL-UHFFFAOYSA-N
MW777.06 g/mol
LogP12.95
Rot. Bonds38

About heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum

heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum (PubChem CID 156709898) has the molecular formula C42H82MoNO5- and a molecular weight of 777.06 g/mol. Its IUPAC name is heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
PubChem CID156709898
Molecular FormulaC42H82MoNO5-
Molecular Weight777.06 g/mol
Exact Mass778.53
IUPAC Nameheptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
SMILES[CH2-]CN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCOC(=O)OCCCCCCCCCC.[Mo]
InChIInChI=1S/C42H82NO5.Mo/c1-5-9-12-15-18-19-25-31-38-46-42(45)47-39-32-30-37-43(8-4)36-29-24-20-23-28-35-41(44)48-40(33-26-21-16-13-10-6-2)34-27-22-17-14-11-7-3;/h40H,4-39H2,1-3H3;/q-1;
InChIKeyJICXYAPUUARXQL-UHFFFAOYSA-N
XLogP12.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
CID 170382134
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum?
The IUPAC name of heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum (CID 156709898) is heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum.
What is the SMILES notation for heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum?
The canonical SMILES for heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum is [CH2-]CN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCOC(=O)OCCCCCCCCCC.[Mo].
What is the InChIKey of heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum?
The InChIKey is JICXYAPUUARXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82NO5.Mo/c1-5-9-12-15-18-19-25-31-38-46-42(45)47-39-32-30-37-43(8-4)36-29-24-20-23-28-35-41(44)48-40(33-26-21-16-13-10-6-2)34-27-22-17-14-11-7-3;/h40H,4-39H2,1-3H3;/q-1;.
What are the key properties of heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum?
heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum has a molecular weight of 777.06 g/mol, XLogP of 12.95, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum is sourced from PubChem (CID 156709898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).