2,2-dimethyloct-3-enethial

C10H18S — CID 154411834

IUPAC2,2-dimethyloct-3-enethial
SMILESCCCCC=CC(C)(C)C=S
InChIInChI=1S/C10H18S/c1-4-5-6-7-8-10(2,3)9-11/h7-9H,4-6H2,1-3H3
InChIKeyNEQCYEATFIHQTI-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.76
Rot. Bonds5

About 2,2-dimethyloct-3-enethial

2,2-dimethyloct-3-enethial (PubChem CID 154411834) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2,2-dimethyloct-3-enethial.

Molecular Properties

Compound Name2,2-dimethyloct-3-enethial
PubChem CID154411834
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2,2-dimethyloct-3-enethial
SMILESCCCCC=CC(C)(C)C=S
InChIInChI=1S/C10H18S/c1-4-5-6-7-8-10(2,3)9-11/h7-9H,4-6H2,1-3H3
InChIKeyNEQCYEATFIHQTI-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2-dimethyloct-3-enethial 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

1,1,1-trifluorohept-2-ene
CID 2782636
S-(2-methyloct-3-en-2-yl)thiohydroxylamine
CID 150426317
(E)-2,2-dimethyloct-3-enoic acid
CID 18786053
dec-5-ene;trihydrobromide
CID 175802238
(Z)-7,7,8,8,9,9,10,10,11,11,12,12-dodecafluorododec-5-ene
CID 10833880
(E)-10,10-dimethylundec-5-ene
CID 142794628
(Z)-dec-5-ene;hex-1-ene
CID 141304086
(Z)-3,3-dimethylnon-4-enoate
CID 90487568
(Z)-5-ethyl-5-fluorododec-6-ene
CID 84820815
docos-5-ene
CID 54227700
pentadeca-4,10-diene
CID 54306056
(4E,9Z)-tetradeca-4,9-diene
CID 152732976

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloct-3-enethial?
The IUPAC name of 2,2-dimethyloct-3-enethial (CID 154411834) is 2,2-dimethyloct-3-enethial.
What is the SMILES notation for 2,2-dimethyloct-3-enethial?
The canonical SMILES for 2,2-dimethyloct-3-enethial is CCCCC=CC(C)(C)C=S.
What is the InChIKey of 2,2-dimethyloct-3-enethial?
The InChIKey is NEQCYEATFIHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-4-5-6-7-8-10(2,3)9-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyloct-3-enethial?
2,2-dimethyloct-3-enethial has a molecular weight of 170.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloct-3-enethial is sourced from PubChem (CID 154411834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).