(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal

C13H26O3 — CID 139263532

IUPAC(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
SMILESCCCC[C@H](OCOC)[C@@H](C=O)CCCC
InChIInChI=1S/C13H26O3/c1-4-6-8-12(10-14)13(9-7-5-2)16-11-15-3/h10,12-13H,4-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyUAZAQULPXPZHDE-OLZOCXBDSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds11

About (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal

(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal (PubChem CID 139263532) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
PubChem CID139263532
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
SMILESCCCC[C@H](OCOC)[C@@H](C=O)CCCC
InChIInChI=1S/C13H26O3/c1-4-6-8-12(10-14)13(9-7-5-2)16-11-15-3/h10,12-13H,4-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyUAZAQULPXPZHDE-OLZOCXBDSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal 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

3-(Methoxymethoxy)nonanal
CID 10081576
3-(Methoxymethoxy)octanal
CID 15146192
(3s,5s,7s)-5-Methoxy-7-(methoxymethoxy)-3-methyldecanal
CID 129748031
(3S)-3-(methoxymethoxy)octanal
CID 134837019
trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 166445049
cis-(1R,2R)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 166446353
3-Ethoxy-2-propylheptanal
CID 172914378
3-Pentyloxy-2-propylheptanal
CID 172914395
7-(1-Ethoxyethoxy)-3,7-dimethyloctanal
CID 3022715
6-Methoxy-3,7-dimethyloctanal
CID 21522925
3-Methoxy-6,7-dimethyloctanal
CID 87290831
3-Methoxy-7-methyloctanal
CID 87291009

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal?
The IUPAC name of (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal (CID 139263532) is (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal.
What is the SMILES notation for (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal?
The canonical SMILES for (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal is CCCC[C@H](OCOC)[C@@H](C=O)CCCC.
What is the InChIKey of (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal?
The InChIKey is UAZAQULPXPZHDE-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-6-8-12(10-14)13(9-7-5-2)16-11-15-3/h10,12-13H,4-9,11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal?
(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal has a molecular weight of 230.35 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-(methoxymethoxy)heptanal is sourced from PubChem (CID 139263532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).