(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid

C26H45Br2NO3 — CID 18723774

IUPAC(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid
SMILESC/C=C/C(CCC(Br)C(Br)CC/C=C/CC(C)(C)CC)C(CC(=O)NCCCC)C(=O)O
InChIInChI=1S/C26H45Br2NO3/c1-6-9-18-29-24(30)19-21(25(31)32)20(13-7-2)15-16-23(28)22(27)14-11-10-12-17-26(4,5)8-3/h7,10,12-13,20-23H,6,8-9,11,14-19H2,1-5H3,(H,29,30)(H,31,32)/b12-10+,13-7+
InChIKeyJFBDAYBCOPPLCH-PVYBRLDNSA-N
MW579.46 g/mol
LogP7.66
Rot. Bonds18

About (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid

(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid (PubChem CID 18723774) has the molecular formula C26H45Br2NO3 and a molecular weight of 579.46 g/mol. Its IUPAC name is (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid.

Molecular Properties

Compound Name(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid
PubChem CID18723774
Molecular FormulaC26H45Br2NO3
Molecular Weight579.46 g/mol
Exact Mass577.18
IUPAC Name(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid
SMILESC/C=C/C(CCC(Br)C(Br)CC/C=C/CC(C)(C)CC)C(CC(=O)NCCCC)C(=O)O
InChIInChI=1S/C26H45Br2NO3/c1-6-9-18-29-24(30)19-21(25(31)32)20(13-7-2)15-16-23(28)22(27)14-11-10-12-17-26(4,5)8-3/h7,10,12-13,20-23H,6,8-9,11,14-19H2,1-5H3,(H,29,30)(H,31,32)/b12-10+,13-7+
InChIKeyJFBDAYBCOPPLCH-PVYBRLDNSA-N
XLogP7.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid?
The IUPAC name of (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid (CID 18723774) is (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid.
What is the SMILES notation for (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid?
The canonical SMILES for (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid is C/C=C/C(CCC(Br)C(Br)CC/C=C/CC(C)(C)CC)C(CC(=O)NCCCC)C(=O)O.
What is the InChIKey of (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid?
The InChIKey is JFBDAYBCOPPLCH-PVYBRLDNSA-N. The full InChI is InChI=1S/C26H45Br2NO3/c1-6-9-18-29-24(30)19-21(25(31)32)20(13-7-2)15-16-23(28)22(27)14-11-10-12-17-26(4,5)8-3/h7,10,12-13,20-23H,6,8-9,11,14-19H2,1-5H3,(H,29,30)(H,31,32)/b12-10+,13-7+.
What are the key properties of (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid?
(E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid has a molecular weight of 579.46 g/mol, XLogP of 7.66, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,7-dibromo-2-[2-(butylamino)-2-oxoethyl]-13,13-dimethyl-3-[(E)-prop-1-enyl]pentadec-10-enoic acid is sourced from PubChem (CID 18723774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).