(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal

C9H16O3 — CID 124706016

IUPAC(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal
SMILESC=C[C@H](OCOC)C(C)(C)C=O
InChIInChI=1S/C9H16O3/c1-5-8(12-7-11-4)9(2,3)6-10/h5-6,8H,1,7H2,2-4H3/t8-/m0/s1
InChIKeyQWJYNMHYGRYTAP-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.39
Rot. Bonds6

About (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal

(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal (PubChem CID 124706016) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal.

Molecular Properties

Compound Name(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal
PubChem CID124706016
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal
SMILESC=C[C@H](OCOC)C(C)(C)C=O
InChIInChI=1S/C9H16O3/c1-5-8(12-7-11-4)9(2,3)6-10/h5-6,8H,1,7H2,2-4H3/t8-/m0/s1
InChIKeyQWJYNMHYGRYTAP-QMMMGPOBSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal 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

(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
(3R)-3-(methoxymethoxy)pent-4-en-2-one
CID 102143717
(2S)-2-(methoxymethoxy)propanal
CID 10898701
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
CID 102458905
tert-butyl-[2-(methoxymethoxy)but-3-enoxy]-dimethylsilane
CID 76778047
tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy-dimethylsilane
CID 10978227
(3R,4S)-4-ethenyl-3-(methoxymethoxy)-2,2-dimethyloctane
CID 15652078
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624
3-methoxy-2,2-dimethylbutanal
CID 12739595
3-hydroxy-3-methoxy-2,2-dimethylpropanal
CID 123817001
(4R)-4-(methoxymethoxy)hex-1-en-3-one
CID 44513721
(2E,4S,5S)-4,5-bis(methoxymethoxy)hepta-2,6-dienenitrile
CID 102288316

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal?
The IUPAC name of (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal (CID 124706016) is (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal.
What is the SMILES notation for (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal?
The canonical SMILES for (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal is C=C[C@H](OCOC)C(C)(C)C=O.
What is the InChIKey of (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal?
The InChIKey is QWJYNMHYGRYTAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-8(12-7-11-4)9(2,3)6-10/h5-6,8H,1,7H2,2-4H3/t8-/m0/s1.
What are the key properties of (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal?
(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal has a molecular weight of 172.22 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal is sourced from PubChem (CID 124706016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).