(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal

C14H24O3 — CID 53342619

IUPAC(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
SMILESC=CCCC[C@@H]1C[C@@H](C(C)C=O)OC(C)(C)O1
InChIInChI=1S/C14H24O3/c1-5-6-7-8-12-9-13(11(2)10-15)17-14(3,4)16-12/h5,10-13H,1,6-9H2,2-4H3/t11?,12-,13+/m1/s1
InChIKeyQCQRIUZRSYAOGF-HDYSRYHKSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal

(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal (PubChem CID 53342619) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
PubChem CID53342619
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
SMILESC=CCCC[C@@H]1C[C@@H](C(C)C=O)OC(C)(C)O1
InChIInChI=1S/C14H24O3/c1-5-6-7-8-12-9-13(11(2)10-15)17-14(3,4)16-12/h5,10-13H,1,6-9H2,2-4H3/t11?,12-,13+/m1/s1
InChIKeyQCQRIUZRSYAOGF-HDYSRYHKSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 23630430
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-7-en-3-one
CID 69990484
2-methyl-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 10967514
(2S)-2-methyl-4-[(2S,6R)-6-prop-2-enyloxan-2-yl]butanal
CID 11160135
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
CID 14511001
1-[(4S,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
CID 44127017
(2R)-2-[(4S,5S,6R)-6-ethenyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 44235122
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
CID 71534368
(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one
CID 71534370
2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 72701101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal (CID 53342619) is (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal is C=CCCC[C@@H]1C[C@@H](C(C)C=O)OC(C)(C)O1.
What is the InChIKey of (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal?
The InChIKey is QCQRIUZRSYAOGF-HDYSRYHKSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-6-7-8-12-9-13(11(2)10-15)17-14(3,4)16-12/h5,10-13H,1,6-9H2,2-4H3/t11?,12-,13+/m1/s1.
What are the key properties of (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal has a molecular weight of 240.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 53342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).