(3E)-3-ethyl-2-methylhexa-1,3-diene

C9H16 — CID 5365710

IUPAC(3E)-3-ethyl-2-methylhexa-1,3-diene
SMILESC=C(C)/C(=C/CC)CC
InChIInChI=1S/C9H16/c1-5-7-9(6-2)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
InChIKeyICVZMTIGTXBIHI-VQHVLOKHSA-N
MW124.23 g/mol
LogP3.31
Rot. Bonds3

About (3E)-3-ethyl-2-methylhexa-1,3-diene

(3E)-3-ethyl-2-methylhexa-1,3-diene (PubChem CID 5365710) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (3E)-3-ethyl-2-methylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-3-ethyl-2-methylhexa-1,3-diene
PubChem CID5365710
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(3E)-3-ethyl-2-methylhexa-1,3-diene
SMILESC=C(C)/C(=C/CC)CC
InChIInChI=1S/C9H16/c1-5-7-9(6-2)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
InChIKeyICVZMTIGTXBIHI-VQHVLOKHSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethyl-2-methylhexa-1,3-diene?
The IUPAC name of (3E)-3-ethyl-2-methylhexa-1,3-diene (CID 5365710) is (3E)-3-ethyl-2-methylhexa-1,3-diene.
What is the SMILES notation for (3E)-3-ethyl-2-methylhexa-1,3-diene?
The canonical SMILES for (3E)-3-ethyl-2-methylhexa-1,3-diene is C=C(C)/C(=C/CC)CC.
What is the InChIKey of (3E)-3-ethyl-2-methylhexa-1,3-diene?
The InChIKey is ICVZMTIGTXBIHI-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16/c1-5-7-9(6-2)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+.
What are the key properties of (3E)-3-ethyl-2-methylhexa-1,3-diene?
(3E)-3-ethyl-2-methylhexa-1,3-diene has a molecular weight of 124.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethyl-2-methylhexa-1,3-diene is sourced from PubChem (CID 5365710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).