(3E,5Z)-4-(propoxymethyl)octa-3,5-diene

C12H22O — CID 130374404

IUPAC(3E,5Z)-4-(propoxymethyl)octa-3,5-diene
SMILESCC/C=C\C(=C/CC)COCCC
InChIInChI=1S/C12H22O/c1-4-7-9-12(8-5-2)11-13-10-6-3/h7-9H,4-6,10-11H2,1-3H3/b9-7-,12-8+
InChIKeyCVXQUFKSRWNORN-ZUQSVMQASA-N
MW182.31 g/mol
LogP3.72
Rot. Bonds7

About (3E,5Z)-4-(propoxymethyl)octa-3,5-diene

(3E,5Z)-4-(propoxymethyl)octa-3,5-diene (PubChem CID 130374404) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3E,5Z)-4-(propoxymethyl)octa-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-4-(propoxymethyl)octa-3,5-diene
PubChem CID130374404
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3E,5Z)-4-(propoxymethyl)octa-3,5-diene
SMILESCC/C=C\C(=C/CC)COCCC
InChIInChI=1S/C12H22O/c1-4-7-9-12(8-5-2)11-13-10-6-3/h7-9H,4-6,10-11H2,1-3H3/b9-7-,12-8+
InChIKeyCVXQUFKSRWNORN-ZUQSVMQASA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(propoxymethyl)octa-3,5-diene?
The IUPAC name of (3E,5Z)-4-(propoxymethyl)octa-3,5-diene (CID 130374404) is (3E,5Z)-4-(propoxymethyl)octa-3,5-diene.
What is the SMILES notation for (3E,5Z)-4-(propoxymethyl)octa-3,5-diene?
The canonical SMILES for (3E,5Z)-4-(propoxymethyl)octa-3,5-diene is CC/C=C\C(=C/CC)COCCC.
What is the InChIKey of (3E,5Z)-4-(propoxymethyl)octa-3,5-diene?
The InChIKey is CVXQUFKSRWNORN-ZUQSVMQASA-N. The full InChI is InChI=1S/C12H22O/c1-4-7-9-12(8-5-2)11-13-10-6-3/h7-9H,4-6,10-11H2,1-3H3/b9-7-,12-8+.
What are the key properties of (3E,5Z)-4-(propoxymethyl)octa-3,5-diene?
(3E,5Z)-4-(propoxymethyl)octa-3,5-diene has a molecular weight of 182.31 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(propoxymethyl)octa-3,5-diene is sourced from PubChem (CID 130374404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).