(3S)-3-methylhepta-1,6-diene

C8H14 — CID 145257056

IUPAC(3S)-3-methylhepta-1,6-diene
SMILESC=CCC[C@H](C)C=C
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5,8H,1-2,6-7H2,3H3/t8-/m1/s1
InChIKeyWQUHWMVTUGCYAH-MRVPVSSYSA-N
MW110.20 g/mol
LogP2.77
Rot. Bonds4

About (3S)-3-methylhepta-1,6-diene

(3S)-3-methylhepta-1,6-diene (PubChem CID 145257056) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (3S)-3-methylhepta-1,6-diene.

Molecular Properties

Compound Name(3S)-3-methylhepta-1,6-diene
PubChem CID145257056
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(3S)-3-methylhepta-1,6-diene
SMILESC=CCC[C@H](C)C=C
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5,8H,1-2,6-7H2,3H3/t8-/m1/s1
InChIKeyWQUHWMVTUGCYAH-MRVPVSSYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S)-3-methylhepta-1,6-diene with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
CID 176715177
(6E)-3-methylocta-1,6-diene
CID 14140905
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
3,6-dimethylhept-1-ene
CID 18443713
3,9-dimethyldeca-1,6-diene
CID 173018442
hex-5-ene-2-thiol
CID 12575095
3,6-dimethylhept-1-ene;ethane
CID 142076338
4,5-dimethylnon-8-en-2-amine
CID 123559752
3,8-dimethylnon-1-ene
CID 54356105
2,5-dimethylhept-6-enal
CID 88788284
butane;3,6-dimethylocta-1,7-diene;ethane;propane
CID 144723339
(3E)-N,7-dimethylnona-3,8-dien-2-amine
CID 163884829

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhepta-1,6-diene?
The IUPAC name of (3S)-3-methylhepta-1,6-diene (CID 145257056) is (3S)-3-methylhepta-1,6-diene.
What is the SMILES notation for (3S)-3-methylhepta-1,6-diene?
The canonical SMILES for (3S)-3-methylhepta-1,6-diene is C=CCC[C@H](C)C=C.
What is the InChIKey of (3S)-3-methylhepta-1,6-diene?
The InChIKey is WQUHWMVTUGCYAH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-5,8H,1-2,6-7H2,3H3/t8-/m1/s1.
What are the key properties of (3S)-3-methylhepta-1,6-diene?
(3S)-3-methylhepta-1,6-diene has a molecular weight of 110.20 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhepta-1,6-diene is sourced from PubChem (CID 145257056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).