2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide

C27H45NO2 — CID 151055579

IUPAC2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NC(C)C
InChIInChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26(6-2)27(29)28-25(3)4/h7-8,10-11,13-14,16-17,19-20,25-26H,5-6,9,12,15,18,21-24H2,1-4H3,(H,28,29)/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyMFAUIWCRLQXUFL-NEUKSRIFSA-N
MW415.66 g/mol
LogP7.23
Rot. Bonds18

About 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide (PubChem CID 151055579) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide
PubChem CID151055579
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NC(C)C
InChIInChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26(6-2)27(29)28-25(3)4/h7-8,10-11,13-14,16-17,19-20,25-26H,5-6,9,12,15,18,21-24H2,1-4H3,(H,28,29)/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyMFAUIWCRLQXUFL-NEUKSRIFSA-N
XLogP7.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide (CID 151055579) is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)NC(C)C.
What is the InChIKey of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide?
The InChIKey is MFAUIWCRLQXUFL-NEUKSRIFSA-N. The full InChI is InChI=1S/C27H45NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26(6-2)27(29)28-25(3)4/h7-8,10-11,13-14,16-17,19-20,25-26H,5-6,9,12,15,18,21-24H2,1-4H3,(H,28,29)/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide?
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide has a molecular weight of 415.66 g/mol, XLogP of 7.23, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-N-propan-2-ylbutanamide is sourced from PubChem (CID 151055579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).