(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal

C14H24O3 — CID 11253472

IUPAC(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal
SMILESC/C=C/[C@H]1OC(C)(C)O[C@H]([C@H](C)CC=O)[C@H]1C
InChIInChI=1S/C14H24O3/c1-6-7-12-11(3)13(10(2)8-9-15)17-14(4,5)16-12/h6-7,9-13H,8H2,1-5H3/b7-6+/t10-,11+,12-,13-/m1/s1
InChIKeyRUHVDKAASKBJPG-MJNXNWEMSA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds4

About (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal

(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal (PubChem CID 11253472) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal
PubChem CID11253472
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal
SMILESC/C=C/[C@H]1OC(C)(C)O[C@H]([C@H](C)CC=O)[C@H]1C
InChIInChI=1S/C14H24O3/c1-6-7-12-11(3)13(10(2)8-9-15)17-14(4,5)16-12/h6-7,9-13H,8H2,1-5H3/b7-6+/t10-,11+,12-,13-/m1/s1
InChIKeyRUHVDKAASKBJPG-MJNXNWEMSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal 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-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde
CID 88771428
3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
CID 88772555
2-(6-Ethyl-4-methoxy-5-methylcyclohex-2-en-1-yl)acetaldehyde
CID 90946003
(2S,4S,6R)-2-ethenyl-6-[(Z)-prop-1-enyl]oxane-4-carbaldehyde
CID 129289111
2-(4-Oct-1-enyl-1,3-dioxan-5-yl)acetaldehyde
CID 173439523
(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enal
CID 10063172
(2R)-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal
CID 11149433
(2R)-3-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal
CID 11322421
(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal
CID 11470495
(2R)-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal
CID 11791682
(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
CID 15280454
2-[(1S,2R,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]acetaldehyde
CID 16732682

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal?
The IUPAC name of (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal (CID 11253472) is (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal.
What is the SMILES notation for (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal?
The canonical SMILES for (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal is C/C=C/[C@H]1OC(C)(C)O[C@H]([C@H](C)CC=O)[C@H]1C.
What is the InChIKey of (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal?
The InChIKey is RUHVDKAASKBJPG-MJNXNWEMSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-12-11(3)13(10(2)8-9-15)17-14(4,5)16-12/h6-7,9-13H,8H2,1-5H3/b7-6+/t10-,11+,12-,13-/m1/s1.
What are the key properties of (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal?
(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal has a molecular weight of 240.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal is sourced from PubChem (CID 11253472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).