(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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Related Compounds

(4E,8E)-3,7-dimethyldeca-1,4,8-triene
CID 22679021
3,6-dimethylocta-1,4,6-triene
CID 90763944
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
ethane;3-methylpenta-1,4-diene
CID 144868161
(5Z)-3-fluoro-4-methylhepta-1,5-diene
CID 143849032
(6E)-3,5-dimethylocta-1,6-diene
CID 5365812
(3Z)-2,5-dimethylocta-1,3,6-triene
CID 144587604
3-methylocta-1,4-diene
CID 123442447
(2Z,5E)-4-methylhepta-2,5-dien-2-ol
CID 158634176
(3S,4R,5E)-hepta-1,5-diene-3,4-diol
CID 131234166
4-methylpent-2-ene
CID 12659
triethyl-[(1E)-3-methylpenta-1,4-dienyl]silane
CID 100972374

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).