(3S,4E)-3-methylhexa-1,4-diene

C7H12 — CID 173019569

IUPAC(3S,4E)-3-methylhexa-1,4-diene
SMILESC=C[C@H](C)/C=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-7H,2H2,1,3H3/b6-4+/t7-/m0/s1
InChIKeySFTGRPFSYZGXQW-KNIZRNDPSA-N
MW96.17 g/mol
LogP2.38
Rot. Bonds2

About (3S,4E)-3-methylhexa-1,4-diene

(3S,4E)-3-methylhexa-1,4-diene (PubChem CID 173019569) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is (3S,4E)-3-methylhexa-1,4-diene.

Molecular Properties

Compound Name(3S,4E)-3-methylhexa-1,4-diene
PubChem CID173019569
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name(3S,4E)-3-methylhexa-1,4-diene
SMILESC=C[C@H](C)/C=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-7H,2H2,1,3H3/b6-4+/t7-/m0/s1
InChIKeySFTGRPFSYZGXQW-KNIZRNDPSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4E)-3-methylhexa-1,4-diene?
The IUPAC name of (3S,4E)-3-methylhexa-1,4-diene (CID 173019569) is (3S,4E)-3-methylhexa-1,4-diene.
What is the SMILES notation for (3S,4E)-3-methylhexa-1,4-diene?
The canonical SMILES for (3S,4E)-3-methylhexa-1,4-diene is C=C[C@H](C)/C=C/C.
What is the InChIKey of (3S,4E)-3-methylhexa-1,4-diene?
The InChIKey is SFTGRPFSYZGXQW-KNIZRNDPSA-N. The full InChI is InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-7H,2H2,1,3H3/b6-4+/t7-/m0/s1.
What are the key properties of (3S,4E)-3-methylhexa-1,4-diene?
(3S,4E)-3-methylhexa-1,4-diene has a molecular weight of 96.17 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-3-methylhexa-1,4-diene is sourced from PubChem (CID 173019569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).