(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid

C8H15BO3 — CID 143329930

IUPAC(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid
SMILESC=C/C=C(O)\C=C/C.CB(O)O
InChIInChI=1S/C7H10O.CH5BO2/c1-3-5-7(8)6-4-2;1-2(3)4/h3-6,8H,1H2,2H3;3-4H,1H3/b6-4-,7-5+;
InChIKeyBIYLZVQKAIRTTA-ZMVRXXEHSA-N
MW170.02 g/mol
LogP1.28
Rot. Bonds2

About (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid

(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid (PubChem CID 143329930) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol. Its IUPAC name is (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid.

Molecular Properties

Compound Name(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid
PubChem CID143329930
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid
SMILESC=C/C=C(O)\C=C/C.CB(O)O
InChIInChI=1S/C7H10O.CH5BO2/c1-3-5-7(8)6-4-2;1-2(3)4/h3-6,8H,1H2,2H3;3-4H,1H3/b6-4-,7-5+;
InChIKeyBIYLZVQKAIRTTA-ZMVRXXEHSA-N
XLogP1.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
N,N-dimethylhepta-1,3,5-trien-4-amine
CID 72511358
[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane
CID 172576373
N,N-dimethylmethanamine;(3E,5Z)-hepta-1,3,5-trien-4-amine
CID 144734718
(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 87112963
(3E,5Z)-N-iodohepta-1,3,5-trien-4-amine
CID 144727165
(3E,5Z)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]hepta-1,3,5-trien-4-amine
CID 139420267
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143724474

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid?
The IUPAC name of (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid (CID 143329930) is (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid.
What is the SMILES notation for (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid?
The canonical SMILES for (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid is C=C/C=C(O)\C=C/C.CB(O)O.
What is the InChIKey of (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid?
The InChIKey is BIYLZVQKAIRTTA-ZMVRXXEHSA-N. The full InChI is InChI=1S/C7H10O.CH5BO2/c1-3-5-7(8)6-4-2;1-2(3)4/h3-6,8H,1H2,2H3;3-4H,1H3/b6-4-,7-5+;.
What are the key properties of (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid?
(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid has a molecular weight of 170.02 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid is sourced from PubChem (CID 143329930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).