(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid

C23H42N2O3 — CID 18723781

IUPAC(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
SMILESC/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCCNCCC)C(=O)O
InChIInChI=1S/C23H42N2O3/c1-6-12-19(13-10-9-11-14-23(4,5)8-3)20(22(27)28)18-21(26)25-17-16-24-15-7-2/h6,9,11-12,19-20,24H,7-8,10,13-18H2,1-5H3,(H,25,26)(H,27,28)/b11-9+,12-6+
InChIKeyBUSPMCQXIGJKHT-WIPAEPSYSA-N
MW394.60 g/mol
LogP4.55
Rot. Bonds16

About (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid

(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid (PubChem CID 18723781) has the molecular formula C23H42N2O3 and a molecular weight of 394.60 g/mol. Its IUPAC name is (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid.

Molecular Properties

Compound Name(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
PubChem CID18723781
Molecular FormulaC23H42N2O3
Molecular Weight394.60 g/mol
Exact Mass394.32
IUPAC Name(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
SMILESC/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCCNCCC)C(=O)O
InChIInChI=1S/C23H42N2O3/c1-6-12-19(13-10-9-11-14-23(4,5)8-3)20(22(27)28)18-21(26)25-17-16-24-15-7-2/h6,9,11-12,19-20,24H,7-8,10,13-18H2,1-5H3,(H,25,26)(H,27,28)/b11-9+,12-6+
InChIKeyBUSPMCQXIGJKHT-WIPAEPSYSA-N
XLogP4.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The IUPAC name of (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid (CID 18723781) is (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid.
What is the SMILES notation for (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The canonical SMILES for (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid is C/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCCNCCC)C(=O)O.
What is the InChIKey of (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The InChIKey is BUSPMCQXIGJKHT-WIPAEPSYSA-N. The full InChI is InChI=1S/C23H42N2O3/c1-6-12-19(13-10-9-11-14-23(4,5)8-3)20(22(27)28)18-21(26)25-17-16-24-15-7-2/h6,9,11-12,19-20,24H,7-8,10,13-18H2,1-5H3,(H,25,26)(H,27,28)/b11-9+,12-6+.
What are the key properties of (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid?
(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid has a molecular weight of 394.60 g/mol, XLogP of 4.55, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid is sourced from PubChem (CID 18723781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).