(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid

C17H25NO3 — CID 134228842

IUPAC(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid
SMILESC=C/C(C)=C\C(=C/C)\C(C)=N\C(=C(/C)C(=O)O)C(C)(C)O
InChIInChI=1S/C17H25NO3/c1-8-11(3)10-14(9-2)13(5)18-15(17(6,7)21)12(4)16(19)20/h8-10,21H,1H2,2-7H3,(H,19,20)/b11-10-,14-9+,15-12+,18-13+
InChIKeyUJIUBQSYMJTOOT-UKQXIERCSA-N
MW291.39 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid

(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid (PubChem CID 134228842) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid
PubChem CID134228842
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid
SMILESC=C/C(C)=C\C(=C/C)\C(C)=N\C(=C(/C)C(=O)O)C(C)(C)O
InChIInChI=1S/C17H25NO3/c1-8-11(3)10-14(9-2)13(5)18-15(17(6,7)21)12(4)16(19)20/h8-10,21H,1H2,2-7H3,(H,19,20)/b11-10-,14-9+,15-12+,18-13+
InChIKeyUJIUBQSYMJTOOT-UKQXIERCSA-N
XLogP3.66
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid (CID 134228842) is (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid is C=C/C(C)=C\C(=C/C)\C(C)=N\C(=C(/C)C(=O)O)C(C)(C)O.
What is the InChIKey of (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid?
The InChIKey is UJIUBQSYMJTOOT-UKQXIERCSA-N. The full InChI is InChI=1S/C17H25NO3/c1-8-11(3)10-14(9-2)13(5)18-15(17(6,7)21)12(4)16(19)20/h8-10,21H,1H2,2-7H3,(H,19,20)/b11-10-,14-9+,15-12+,18-13+.
What are the key properties of (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid?
(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 134228842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).