octadec-9-enoyl octadec-9-enoate;urea

C37H70N2O4 — CID 173452979

IUPACoctadec-9-enoyl octadec-9-enoate;urea
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.NC(N)=O
InChIInChI=1S/C36H66O3.CH4N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h17-20H,3-16,21-34H2,1-2H3;(H4,2,3,4)
InChIKeyCZKZWNVBRQSDLM-UHFFFAOYSA-N
MW606.98 g/mol
LogP11.15
Rot. Bonds30

About octadec-9-enoyl octadec-9-enoate;urea

octadec-9-enoyl octadec-9-enoate;urea (PubChem CID 173452979) has the molecular formula C37H70N2O4 and a molecular weight of 606.98 g/mol. Its IUPAC name is octadec-9-enoyl octadec-9-enoate;urea.

Molecular Properties

Compound Nameoctadec-9-enoyl octadec-9-enoate;urea
PubChem CID173452979
Molecular FormulaC37H70N2O4
Molecular Weight606.98 g/mol
Exact Mass606.53
IUPAC Nameoctadec-9-enoyl octadec-9-enoate;urea
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.NC(N)=O
InChIInChI=1S/C36H66O3.CH4N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h17-20H,3-16,21-34H2,1-2H3;(H4,2,3,4)
InChIKeyCZKZWNVBRQSDLM-UHFFFAOYSA-N
XLogP11.15
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
acetyl (Z)-octadec-9-enoate
CID 11174744
ethoxycarbonyl octadec-9-enoate
CID 173332597

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoyl octadec-9-enoate;urea?
The IUPAC name of octadec-9-enoyl octadec-9-enoate;urea (CID 173452979) is octadec-9-enoyl octadec-9-enoate;urea.
What is the SMILES notation for octadec-9-enoyl octadec-9-enoate;urea?
The canonical SMILES for octadec-9-enoyl octadec-9-enoate;urea is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.NC(N)=O.
What is the InChIKey of octadec-9-enoyl octadec-9-enoate;urea?
The InChIKey is CZKZWNVBRQSDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O3.CH4N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h17-20H,3-16,21-34H2,1-2H3;(H4,2,3,4).
What are the key properties of octadec-9-enoyl octadec-9-enoate;urea?
octadec-9-enoyl octadec-9-enoate;urea has a molecular weight of 606.98 g/mol, XLogP of 11.15, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoyl octadec-9-enoate;urea is sourced from PubChem (CID 173452979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).