3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one

C30H49NO2 — CID 129181069

IUPAC3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC1OC1NC(CC(C)C)C(C)=O
InChIInChI=1S/C30H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(33-29)31-28(27(4)32)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28-31H,5,8,11,14,17,20-25H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyYMYSRCGSGUCESF-WMPRHZDHSA-N
MW455.73 g/mol
LogP8.01
Rot. Bonds20

About 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one

3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one (PubChem CID 129181069) has the molecular formula C30H49NO2 and a molecular weight of 455.73 g/mol. Its IUPAC name is 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one
PubChem CID129181069
Molecular FormulaC30H49NO2
Molecular Weight455.73 g/mol
Exact Mass455.38
IUPAC Name3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC1OC1NC(CC(C)C)C(C)=O
InChIInChI=1S/C30H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(33-29)31-28(27(4)32)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28-31H,5,8,11,14,17,20-25H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyYMYSRCGSGUCESF-WMPRHZDHSA-N
XLogP8.01
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one?
The IUPAC name of 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one (CID 129181069) is 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one.
What is the SMILES notation for 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one?
The canonical SMILES for 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC1OC1NC(CC(C)C)C(C)=O.
What is the InChIKey of 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one?
The InChIKey is YMYSRCGSGUCESF-WMPRHZDHSA-N. The full InChI is InChI=1S/C30H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(33-29)31-28(27(4)32)25-26(2)3/h6-7,9-10,12-13,15-16,18-19,26,28-31H,5,8,11,14,17,20-25H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one?
3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one has a molecular weight of 455.73 g/mol, XLogP of 8.01, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one is sourced from PubChem (CID 129181069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).