hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate

C38H73NO5 — CID 54498466

IUPAChexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NC(CO)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-44-38(42)39-36(35-40)37(41)43-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,40H,3-16,18,20-35H2,1-2H3,(H,39,42)
InChIKeyYATSCGBCLSKUQB-UHFFFAOYSA-N
MW624.00 g/mol
LogP11.14
Rot. Bonds34

About hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate

hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate (PubChem CID 54498466) has the molecular formula C38H73NO5 and a molecular weight of 624.00 g/mol. Its IUPAC name is hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
PubChem CID54498466
Molecular FormulaC38H73NO5
Molecular Weight624.00 g/mol
Exact Mass623.55
IUPAC Namehexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NC(CO)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-44-38(42)39-36(35-40)37(41)43-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,40H,3-16,18,20-35H2,1-2H3,(H,39,42)
InChIKeyYATSCGBCLSKUQB-UHFFFAOYSA-N
XLogP11.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.00
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
octadec-9-enyl N-methylcarbamate
CID 123820501
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
CID 87759084
octadec-9-enyl N-butylcarbamate
CID 91581457
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate?
The IUPAC name of hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate (CID 54498466) is hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate.
What is the SMILES notation for hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate?
The canonical SMILES for hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate is CCCCCCCCC=CCCCCCCCCOC(=O)NC(CO)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate?
The InChIKey is YATSCGBCLSKUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-44-38(42)39-36(35-40)37(41)43-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,40H,3-16,18,20-35H2,1-2H3,(H,39,42).
What are the key properties of hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate?
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate has a molecular weight of 624.00 g/mol, XLogP of 11.14, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate is sourced from PubChem (CID 54498466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).