2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal

C16H28O3 — CID 101089781

IUPAC2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
SMILESC=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)(C)C=O)[C@@H]1C
InChIInChI=1S/C16H28O3/c1-8-9-11(2)13-12(3)14(15(4,5)10-17)19-16(6,7)18-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13+,14+/m0/s1
InChIKeyUCUZBSNQOOVPMX-REWJHTLYSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds5

About 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal

2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal (PubChem CID 101089781) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
PubChem CID101089781
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
SMILESC=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)(C)C=O)[C@@H]1C
InChIInChI=1S/C16H28O3/c1-8-9-11(2)13-12(3)14(15(4,5)10-17)19-16(6,7)18-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13+,14+/m0/s1
InChIKeyUCUZBSNQOOVPMX-REWJHTLYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The IUPAC name of 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal (CID 101089781) is 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The canonical SMILES for 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal is C=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)(C)C=O)[C@@H]1C.
What is the InChIKey of 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The InChIKey is UCUZBSNQOOVPMX-REWJHTLYSA-N. The full InChI is InChI=1S/C16H28O3/c1-8-9-11(2)13-12(3)14(15(4,5)10-17)19-16(6,7)18-13/h8,10-14H,1,9H2,2-7H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal has a molecular weight of 268.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 101089781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).