(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane

C14H27NO3 — CID 163388832

IUPAC(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
SMILESC=C/C(=C\C=C(/C)O)CC(N)C(=O)O.CC.CC
InChIInChI=1S/C10H15NO3.2C2H6/c1-3-8(5-4-7(2)12)6-9(11)10(13)14;2*1-2/h3-5,9,12H,1,6,11H2,2H3,(H,13,14);2*1-2H3/b7-4+,8-5+;;
InChIKeyFJUCVGWYFLDZMB-PZOTUAEBSA-N
MW257.37 g/mol
LogP3.41
Rot. Bonds5

About (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane

(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane (PubChem CID 163388832) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane.

Molecular Properties

Compound Name(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
PubChem CID163388832
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
SMILESC=C/C(=C\C=C(/C)O)CC(N)C(=O)O.CC.CC
InChIInChI=1S/C10H15NO3.2C2H6/c1-3-8(5-4-7(2)12)6-9(11)10(13)14;2*1-2/h3-5,9,12H,1,6,11H2,2H3,(H,13,14);2*1-2H3/b7-4+,8-5+;;
InChIKeyFJUCVGWYFLDZMB-PZOTUAEBSA-N
XLogP3.41
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-amino-4-ethenyl-N-methylhepta-4,6-dienamide
CID 144506280
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
2-amino-4-ethylidenehept-5-enoic acid
CID 123282783
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
CID 142823781
(6Z,8Z)-4-amino-6-ethenyl-2-methyldeca-6,8-dien-3-one
CID 153342117
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
(2S)-2-amino-4-oxopentanoic acid;benzene
CID 143542202
(3E,5Z)-6-ethenyl-3,8-dimethylnona-3,5-dienoic acid
CID 143590196
(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
CID 142945417
ethane;(4Z,6E)-4-ethenyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxyocta-4,6-dienoic acid
CID 163388840
(Z)-2-amino-6-oxo-4-[(Z)-3-oxoprop-1-enyl]hept-4-enoic acid
CID 89241922

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane?
The IUPAC name of (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane (CID 163388832) is (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane.
What is the SMILES notation for (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane?
The canonical SMILES for (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane is C=C/C(=C\C=C(/C)O)CC(N)C(=O)O.CC.CC.
What is the InChIKey of (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane?
The InChIKey is FJUCVGWYFLDZMB-PZOTUAEBSA-N. The full InChI is InChI=1S/C10H15NO3.2C2H6/c1-3-8(5-4-7(2)12)6-9(11)10(13)14;2*1-2/h3-5,9,12H,1,6,11H2,2H3,(H,13,14);2*1-2H3/b7-4+,8-5+;;.
What are the key properties of (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane?
(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane has a molecular weight of 257.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane is sourced from PubChem (CID 163388832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).