cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid

C24H42N2O6 — CID 143088130

IUPACcis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid
SMILESC=CCCC(=O)NCCCCCC(=O)O.C=CCCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.CC
InChIInChI=1S/C11H17NO3.C11H19NO3.C2H6/c1-2-3-4-10(13)12-9-6-5-8(7-9)11(14)15;1-2-3-7-10(13)12-9-6-4-5-8-11(14)15;1-2/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15);2H,1,3-9H2,(H,12,13)(H,14,15);1-2H3/t8-,9+;;/m1../s1
InChIKeyGHQUEFJOUYQWAQ-BPRGXCPLSA-N
MW454.61 g/mol
LogP4.06
Rot. Bonds14

About cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid

cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid (PubChem CID 143088130) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid
PubChem CID143088130
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Namecis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid
SMILESC=CCCC(=O)NCCCCCC(=O)O.C=CCCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.CC
InChIInChI=1S/C11H17NO3.C11H19NO3.C2H6/c1-2-3-4-10(13)12-9-6-5-8(7-9)11(14)15;1-2-3-7-10(13)12-9-6-4-5-8-11(14)15;1-2/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15);2H,1,3-9H2,(H,12,13)(H,14,15);1-2H3/t8-,9+;;/m1../s1
InChIKeyGHQUEFJOUYQWAQ-BPRGXCPLSA-N
XLogP4.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid?
The IUPAC name of cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid (CID 143088130) is cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid.
What is the SMILES notation for cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid?
The canonical SMILES for cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid is C=CCCC(=O)NCCCCCC(=O)O.C=CCCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.CC.
What is the InChIKey of cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid?
The InChIKey is GHQUEFJOUYQWAQ-BPRGXCPLSA-N. The full InChI is InChI=1S/C11H17NO3.C11H19NO3.C2H6/c1-2-3-4-10(13)12-9-6-5-8(7-9)11(14)15;1-2-3-7-10(13)12-9-6-4-5-8-11(14)15;1-2/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15);2H,1,3-9H2,(H,12,13)(H,14,15);1-2H3/t8-,9+;;/m1../s1.
What are the key properties of cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid?
cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid has a molecular weight of 454.61 g/mol, XLogP of 4.06, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(pent-4-enoylamino)cyclopentane-1-carboxylic acid;ethane;6-(pent-4-enoylamino)hexanoic acid is sourced from PubChem (CID 143088130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).