1,3-bis(undec-10-enoylamino)propan-2-yl butanoate

C29H52N2O4 — CID 156612768

IUPAC1,3-bis(undec-10-enoylamino)propan-2-yl butanoate
SMILESC=CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC=C)OC(=O)CCC
InChIInChI=1S/C29H52N2O4/c1-4-7-9-11-13-15-17-19-22-27(32)30-24-26(35-29(34)21-6-3)25-31-28(33)23-20-18-16-14-12-10-8-5-2/h4-5,26H,1-2,6-25H2,3H3,(H,30,32)(H,31,33)
InChIKeyDIAMPKVZXHSSEE-UHFFFAOYSA-N
MW492.75 g/mol
LogP6.54
Rot. Bonds25

About 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate

1,3-bis(undec-10-enoylamino)propan-2-yl butanoate (PubChem CID 156612768) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate.

Molecular Properties

Compound Name1,3-bis(undec-10-enoylamino)propan-2-yl butanoate
PubChem CID156612768
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC Name1,3-bis(undec-10-enoylamino)propan-2-yl butanoate
SMILESC=CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC=C)OC(=O)CCC
InChIInChI=1S/C29H52N2O4/c1-4-7-9-11-13-15-17-19-22-27(32)30-24-26(35-29(34)21-6-3)25-31-28(33)23-20-18-16-14-12-10-8-5-2/h4-5,26H,1-2,6-25H2,3H3,(H,30,32)(H,31,33)
InChIKeyDIAMPKVZXHSSEE-UHFFFAOYSA-N
XLogP6.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate?
The IUPAC name of 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate (CID 156612768) is 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate.
What is the SMILES notation for 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate?
The canonical SMILES for 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate is C=CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC=C)OC(=O)CCC.
What is the InChIKey of 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate?
The InChIKey is DIAMPKVZXHSSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-4-7-9-11-13-15-17-19-22-27(32)30-24-26(35-29(34)21-6-3)25-31-28(33)23-20-18-16-14-12-10-8-5-2/h4-5,26H,1-2,6-25H2,3H3,(H,30,32)(H,31,33).
What are the key properties of 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate?
1,3-bis(undec-10-enoylamino)propan-2-yl butanoate has a molecular weight of 492.75 g/mol, XLogP of 6.54, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(undec-10-enoylamino)propan-2-yl butanoate is sourced from PubChem (CID 156612768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).