(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene

C12H20O — CID 173473338

IUPAC(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene
SMILESCC=COC(/C(C)=C/C)/C(C)=C/C
InChIInChI=1S/C12H20O/c1-6-9-13-12(10(4)7-2)11(5)8-3/h6-9,12H,1-5H3/b9-6?,10-7+,11-8+
InChIKeyUEMBGXMHTIMJQH-BGSIJQFRSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds4

About (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene

(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene (PubChem CID 173473338) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene.

Molecular Properties

Compound Name(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene
PubChem CID173473338
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene
SMILESCC=COC(/C(C)=C/C)/C(C)=C/C
InChIInChI=1S/C12H20O/c1-6-9-13-12(10(4)7-2)11(5)8-3/h6-9,12H,1-5H3/b9-6?,10-7+,11-8+
InChIKeyUEMBGXMHTIMJQH-BGSIJQFRSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene?
The IUPAC name of (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene (CID 173473338) is (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene.
What is the SMILES notation for (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene?
The canonical SMILES for (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene is CC=COC(/C(C)=C/C)/C(C)=C/C.
What is the InChIKey of (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene?
The InChIKey is UEMBGXMHTIMJQH-BGSIJQFRSA-N. The full InChI is InChI=1S/C12H20O/c1-6-9-13-12(10(4)7-2)11(5)8-3/h6-9,12H,1-5H3/b9-6?,10-7+,11-8+.
What are the key properties of (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene?
(2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3,5-dimethyl-4-prop-1-enoxyhepta-2,5-diene is sourced from PubChem (CID 173473338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).