octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate

C62H121N3O6 — CID 173404500

IUPACoctadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCNC(=O)NC(=O)NCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-45-51-57-70-59(66)53-47-41-35-29-27-31-37-43-49-55-63-61(68)65-62(69)64-56-50-44-38-32-28-30-36-42-48-54-60(67)71-58-52-46-40-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3,(H3,63,64,65,68,69)
InChIKeyAWVIZZLUNOMBHV-UHFFFAOYSA-N
MW1004.66 g/mol
LogP19.41
Rot. Bonds58

About octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate

octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate (PubChem CID 173404500) has the molecular formula C62H121N3O6 and a molecular weight of 1004.66 g/mol. Its IUPAC name is octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate.

Molecular Properties

Compound Nameoctadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
PubChem CID173404500
Molecular FormulaC62H121N3O6
Molecular Weight1004.66 g/mol
Exact Mass1003.93
IUPAC Nameoctadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCNC(=O)NC(=O)NCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-45-51-57-70-59(66)53-47-41-35-29-27-31-37-43-49-55-63-61(68)65-62(69)64-56-50-44-38-32-28-30-36-42-48-54-60(67)71-58-52-46-40-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3,(H3,63,64,65,68,69)
InChIKeyAWVIZZLUNOMBHV-UHFFFAOYSA-N
XLogP19.41
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.66
LogP ≤ 519.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nonanoyloxybutylcarbamic acid
CID 57088848
dodecyl 6-acetamidohexanoate
CID 21259378
4-decanoyloxybutylcarbamic acid
CID 57087634
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965

Frequently Asked Questions

What is the IUPAC name of octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate?
The IUPAC name of octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate (CID 173404500) is octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate.
What is the SMILES notation for octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate?
The canonical SMILES for octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCNC(=O)NC(=O)NCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate?
The InChIKey is AWVIZZLUNOMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H121N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-45-51-57-70-59(66)53-47-41-35-29-27-31-37-43-49-55-63-61(68)65-62(69)64-56-50-44-38-32-28-30-36-42-48-54-60(67)71-58-52-46-40-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-58H2,1-2H3,(H3,63,64,65,68,69).
What are the key properties of octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate?
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate has a molecular weight of 1004.66 g/mol, XLogP of 19.41, 58 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate is sourced from PubChem (CID 173404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).