(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene

C9H14O — CID 87419411

IUPAC(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)COC
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8-10-3/h4-7H,1,8H2,2-3H3/b7-6-,9-5+
InChIKeyHHTXMZWWFNFXAV-QRLJIZSYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds4

About (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene

(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene (PubChem CID 87419411) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
PubChem CID87419411
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)COC
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8-10-3/h4-7H,1,8H2,2-3H3/b7-6-,9-5+
InChIKeyHHTXMZWWFNFXAV-QRLJIZSYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene (CID 87419411) is (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene is C=C/C=C\C(=C/C)COC.
What is the InChIKey of (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The InChIKey is HHTXMZWWFNFXAV-QRLJIZSYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-7-9(5-2)8-10-3/h4-7H,1,8H2,2-3H3/b7-6-,9-5+.
What are the key properties of (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene has a molecular weight of 138.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene is sourced from PubChem (CID 87419411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).