(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol

C10H17NO — CID 134476399

IUPAC(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol
SMILESC=C(C)[C@@H](O)C(/C=C\N)=C/CC
InChIInChI=1S/C10H17NO/c1-4-5-9(6-7-11)10(12)8(2)3/h5-7,10,12H,2,4,11H2,1,3H3/b7-6-,9-5+/t10-/m1/s1
InChIKeyYAEDYDCELLGPEE-NPYLTEBNSA-N
MW167.25 g/mol
LogP1.73
Rot. Bonds4

About (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol

(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol (PubChem CID 134476399) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol
PubChem CID134476399
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol
SMILESC=C(C)[C@@H](O)C(/C=C\N)=C/CC
InChIInChI=1S/C10H17NO/c1-4-5-9(6-7-11)10(12)8(2)3/h5-7,10,12H,2,4,11H2,1,3H3/b7-6-,9-5+/t10-/m1/s1
InChIKeyYAEDYDCELLGPEE-NPYLTEBNSA-N
XLogP1.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol?
The IUPAC name of (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol (CID 134476399) is (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol.
What is the SMILES notation for (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol?
The canonical SMILES for (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol is C=C(C)[C@@H](O)C(/C=C\N)=C/CC.
What is the InChIKey of (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol?
The InChIKey is YAEDYDCELLGPEE-NPYLTEBNSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-9(6-7-11)10(12)8(2)3/h5-7,10,12H,2,4,11H2,1,3H3/b7-6-,9-5+/t10-/m1/s1.
What are the key properties of (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol?
(3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol has a molecular weight of 167.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-[(Z)-2-aminoethenyl]-2-methylhepta-1,4-dien-3-ol is sourced from PubChem (CID 134476399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).