2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate

C27H41NO6 — CID 10672228

IUPAC2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate
SMILESCCCC/C=C\CCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(NCCOC(C)=O)C1=O
InChIInChI=1S/C27H41NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-26(32)24(28-18-19-33-21(2)29)20-25(31)27(23)34-22(3)30/h7-8,20,28H,4-6,9-19H2,1-3H3/b8-7-
InChIKeyBPQZNKUSXHLQSZ-FPLPWBNLSA-N
MW475.63 g/mol
LogP5.25
Rot. Bonds18

About 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate

2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate (PubChem CID 10672228) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate
PubChem CID10672228
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate
SMILESCCCC/C=C\CCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(NCCOC(C)=O)C1=O
InChIInChI=1S/C27H41NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-26(32)24(28-18-19-33-21(2)29)20-25(31)27(23)34-22(3)30/h7-8,20,28H,4-6,9-19H2,1-3H3/b8-7-
InChIKeyBPQZNKUSXHLQSZ-FPLPWBNLSA-N
XLogP5.25
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate?
The IUPAC name of 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate (CID 10672228) is 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate?
The canonical SMILES for 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate is CCCC/C=C\CCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(NCCOC(C)=O)C1=O.
What is the InChIKey of 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate?
The InChIKey is BPQZNKUSXHLQSZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H41NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-26(32)24(28-18-19-33-21(2)29)20-25(31)27(23)34-22(3)30/h7-8,20,28H,4-6,9-19H2,1-3H3/b8-7-.
What are the key properties of 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate?
2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate has a molecular weight of 475.63 g/mol, XLogP of 5.25, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetyloxy-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl]amino]ethyl acetate is sourced from PubChem (CID 10672228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).