(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde

C14H22O3 — CID 11310962

IUPAC(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCC#CC[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h11-13H,4-7,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyZXKFVHAQHCUOFC-QWHCGFSZSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds5

About (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11310962) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11310962
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCC#CC[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h11-13H,4-7,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyZXKFVHAQHCUOFC-QWHCGFSZSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 17752732
(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 46184744
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one
CID 134898077
2,2-Dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 12245834
(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14186750
(4S,5S)-2,2-dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 58304388
(5S)-2,2-dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 58304599
(4S)-2,2-dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 58305161
2,2,5-Triethyl-1,3-dioxolane-4-carbaldehyde
CID 89338555
1-(5-Ethyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
CID 89419698
2,2-Dipropyl-1,3-dioxolane-4-carbaldehyde
CID 91053194
1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-yn-1-one
CID 10797945

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde (CID 11310962) is (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde is CCCCCC#CC[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is ZXKFVHAQHCUOFC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h11-13H,4-7,10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-5-oct-2-ynyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11310962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).