(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid

C22H39NO4 — CID 142006504

IUPAC(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid
SMILESC=C/C=C(\C=C)C(CC)CC.O=C(O)CCCCCCCNC(=O)CCO
InChIInChI=1S/C11H21NO4.C11H18/c13-9-7-10(14)12-8-5-3-1-2-4-6-11(15)16;1-5-9-11(8-4)10(6-2)7-3/h13H,1-9H2,(H,12,14)(H,15,16);5,8-10H,1,4,6-7H2,2-3H3/b;11-9+
InChIKeyBAUJDSVORIAYNZ-LBOMLTECSA-N
MW381.56 g/mol
LogP4.63
Rot. Bonds15

About (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid

(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid (PubChem CID 142006504) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid.

Molecular Properties

Compound Name(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid
PubChem CID142006504
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid
SMILESC=C/C=C(\C=C)C(CC)CC.O=C(O)CCCCCCCNC(=O)CCO
InChIInChI=1S/C11H21NO4.C11H18/c13-9-7-10(14)12-8-5-3-1-2-4-6-11(15)16;1-5-9-11(8-4)10(6-2)7-3/h13H,1-9H2,(H,12,14)(H,15,16);5,8-10H,1,4,6-7H2,2-3H3/b;11-9+
InChIKeyBAUJDSVORIAYNZ-LBOMLTECSA-N
XLogP4.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid?
The IUPAC name of (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid (CID 142006504) is (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid.
What is the SMILES notation for (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid?
The canonical SMILES for (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid is C=C/C=C(\C=C)C(CC)CC.O=C(O)CCCCCCCNC(=O)CCO.
What is the InChIKey of (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid?
The InChIKey is BAUJDSVORIAYNZ-LBOMLTECSA-N. The full InChI is InChI=1S/C11H21NO4.C11H18/c13-9-7-10(14)12-8-5-3-1-2-4-6-11(15)16;1-5-9-11(8-4)10(6-2)7-3/h13H,1-9H2,(H,12,14)(H,15,16);5,8-10H,1,4,6-7H2,2-3H3/b;11-9+.
What are the key properties of (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid?
(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid has a molecular weight of 381.56 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid is sourced from PubChem (CID 142006504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).