(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol

C9H16O3 — CID 13025036

IUPAC(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol
SMILESC=CC(OCOC)C(O)/C=C/C
InChIInChI=1S/C9H16O3/c1-4-6-8(10)9(5-2)12-7-11-3/h4-6,8-10H,2,7H2,1,3H3/b6-4+
InChIKeyGWEIBBSDCYQLLW-GQCTYLIASA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds6

About (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol

(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol (PubChem CID 13025036) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol
PubChem CID13025036
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol
SMILESC=CC(OCOC)C(O)/C=C/C
InChIInChI=1S/C9H16O3/c1-4-6-8(10)9(5-2)12-7-11-3/h4-6,8-10H,2,7H2,1,3H3/b6-4+
InChIKeyGWEIBBSDCYQLLW-GQCTYLIASA-N
XLogP1.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol?
The IUPAC name of (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol (CID 13025036) is (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol.
What is the SMILES notation for (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol?
The canonical SMILES for (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol is C=CC(OCOC)C(O)/C=C/C.
What is the InChIKey of (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol?
The InChIKey is GWEIBBSDCYQLLW-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-8(10)9(5-2)12-7-11-3/h4-6,8-10H,2,7H2,1,3H3/b6-4+.
What are the key properties of (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol?
(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol has a molecular weight of 172.22 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol is sourced from PubChem (CID 13025036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).