(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C16H28O3 — CID 178179083

IUPAC(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCC/C=C/C[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-14-15(13-17)19-16(2,3)18-14/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+/t14-,15-/m0/s1
InChIKeyYFNGXYWZLXWAHH-BWLFODOESA-N
MW268.40 g/mol
LogP4.01
Rot. Bonds9

About (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 178179083) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID178179083
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCC/C=C/C[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-14-15(13-17)19-16(2,3)18-14/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+/t14-,15-/m0/s1
InChIKeyYFNGXYWZLXWAHH-BWLFODOESA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.01
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

(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 59482149
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519280
2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 123665066
(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolane-4-carbaldehyde
CID 150110686
(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 176680497
(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10613893
(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 11052598
2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 11086315

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 178179083) is (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CCCCCCC/C=C/C[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is YFNGXYWZLXWAHH-BWLFODOESA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-12-14-15(13-17)19-16(2,3)18-14/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+/t14-,15-/m0/s1.
What are the key properties of (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 268.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 178179083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).