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

C20H35NO3 — CID 18723752

IUPAC(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid
SMILESC/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCC)C(=O)O
InChIInChI=1S/C20H35NO3/c1-6-12-16(13-10-9-11-14-20(4,5)7-2)17(19(23)24)15-18(22)21-8-3/h6,9,11-12,16-17H,7-8,10,13-15H2,1-5H3,(H,21,22)(H,23,24)/b11-9+,12-6+
InChIKeyATEADIAKGAGPST-WIPAEPSYSA-N
MW337.50 g/mol
LogP4.57
Rot. Bonds12

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

(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid (PubChem CID 18723752) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid
PubChem CID18723752
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid
SMILESC/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCC)C(=O)O
InChIInChI=1S/C20H35NO3/c1-6-12-16(13-10-9-11-14-20(4,5)7-2)17(19(23)24)15-18(22)21-8-3/h6,9,11-12,16-17H,7-8,10,13-15H2,1-5H3,(H,21,22)(H,23,24)/b11-9+,12-6+
InChIKeyATEADIAKGAGPST-WIPAEPSYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The IUPAC name of (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid (CID 18723752) is (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid.
What is the SMILES notation for (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The canonical SMILES for (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid is C/C=C/C(CC/C=C/CC(C)(C)CC)C(CC(=O)NCC)C(=O)O.
What is the InChIKey of (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid?
The InChIKey is ATEADIAKGAGPST-WIPAEPSYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-6-12-16(13-10-9-11-14-20(4,5)7-2)17(19(23)24)15-18(22)21-8-3/h6,9,11-12,16-17H,7-8,10,13-15H2,1-5H3,(H,21,22)(H,23,24)/b11-9+,12-6+.
What are the key properties of (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid?
(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid has a molecular weight of 337.50 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid is sourced from PubChem (CID 18723752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).