(3S)-3-methyldodeca-6,10-diynal

C13H18O — CID 134861085

IUPAC(3S)-3-methyldodeca-6,10-diynal
SMILESCC#CCCC#CCC[C@H](C)CC=O
InChIInChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyCHQJUDRYIBDKIO-ZDUSSCGKSA-N
MW190.29 g/mol
LogP2.80
Rot. Bonds5

About (3S)-3-methyldodeca-6,10-diynal

(3S)-3-methyldodeca-6,10-diynal (PubChem CID 134861085) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (3S)-3-methyldodeca-6,10-diynal.

Molecular Properties

Compound Name(3S)-3-methyldodeca-6,10-diynal
PubChem CID134861085
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(3S)-3-methyldodeca-6,10-diynal
SMILESCC#CCCC#CCC[C@H](C)CC=O
InChIInChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyCHQJUDRYIBDKIO-ZDUSSCGKSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-methyldodeca-6,10-diynal 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

2-Ethylhexanal
CID 31241
3-Methylhexanal
CID 140511
3,5,5-Trimethylhexanal
CID 21574
3,5-Dimethylhexanal
CID 89226
3-Methylheptan-1-al
CID 119678
Di-n-butylacetaldehyde
CID 3341006
Hexanal, 4-methyl-
CID 38756
Hexanal, 2-propyl-
CID 11029945
2-Propylpentanal
CID 87560
3-Ethylhexanal
CID 15829179
2-Ethyl-4-methylpentanal
CID 23282069
2,4-Dimethylhexanal
CID 11116088

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyldodeca-6,10-diynal?
The IUPAC name of (3S)-3-methyldodeca-6,10-diynal (CID 134861085) is (3S)-3-methyldodeca-6,10-diynal.
What is the SMILES notation for (3S)-3-methyldodeca-6,10-diynal?
The canonical SMILES for (3S)-3-methyldodeca-6,10-diynal is CC#CCCC#CCC[C@H](C)CC=O.
What is the InChIKey of (3S)-3-methyldodeca-6,10-diynal?
The InChIKey is CHQJUDRYIBDKIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-methyldodeca-6,10-diynal?
(3S)-3-methyldodeca-6,10-diynal has a molecular weight of 190.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyldodeca-6,10-diynal is sourced from PubChem (CID 134861085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).