4-aminohepta-1,6-dien-4-ol

C7H13NO — CID 87970022

IUPAC4-aminohepta-1,6-dien-4-ol
SMILESC=CCC(N)(O)CC=C
InChIInChI=1S/C7H13NO/c1-3-5-7(8,9)6-4-2/h3-4,9H,1-2,5-6,8H2
InChIKeyLVFRIWMTYGOQAE-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.79
Rot. Bonds4

About 4-aminohepta-1,6-dien-4-ol

4-aminohepta-1,6-dien-4-ol (PubChem CID 87970022) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-aminohepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-aminohepta-1,6-dien-4-ol
PubChem CID87970022
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-aminohepta-1,6-dien-4-ol
SMILESC=CCC(N)(O)CC=C
InChIInChI=1S/C7H13NO/c1-3-5-7(8,9)6-4-2/h3-4,9H,1-2,5-6,8H2
InChIKeyLVFRIWMTYGOQAE-UHFFFAOYSA-N
XLogP0.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hepta-1,6-diene-4,4-diamine
CID 21275124
3-amino-2-methylhex-5-en-3-ol
CID 87728442
5,6-dimethylidene-4,7-bis(prop-2-enyl)deca-1,9-diene-4,7-diamine
CID 87118745
2,2-bis(prop-2-enyl)pent-4-ene-1,1,1-triol
CID 155341339
2-amino-2-methylpent-4-en-1-ol
CID 55291318
pent-4-ene-1,2,2-triamine
CID 88705333
2-prop-2-enylpent-4-ene-1,2-diol
CID 13218060
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
1-amino-2-methylpent-4-en-2-ol;hydrochloride
CID 134542347
4-amino-3-methylhept-6-ene-2,3,4-triol
CID 87816795
4,7-dimethyldeca-1,9-diene-4,7-diamine
CID 10774290
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468

Frequently Asked Questions

What is the IUPAC name of 4-aminohepta-1,6-dien-4-ol?
The IUPAC name of 4-aminohepta-1,6-dien-4-ol (CID 87970022) is 4-aminohepta-1,6-dien-4-ol.
What is the SMILES notation for 4-aminohepta-1,6-dien-4-ol?
The canonical SMILES for 4-aminohepta-1,6-dien-4-ol is C=CCC(N)(O)CC=C.
What is the InChIKey of 4-aminohepta-1,6-dien-4-ol?
The InChIKey is LVFRIWMTYGOQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-5-7(8,9)6-4-2/h3-4,9H,1-2,5-6,8H2.
What are the key properties of 4-aminohepta-1,6-dien-4-ol?
4-aminohepta-1,6-dien-4-ol has a molecular weight of 127.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohepta-1,6-dien-4-ol is sourced from PubChem (CID 87970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).