2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C15H26O4 — CID 58750216

IUPAC2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C15H26O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,10-14H,7,9H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1
InChIKeyNHQYHNMNLGARBH-WSLICBBUSA-N
MW270.37 g/mol
LogP2.71
Rot. Bonds7

About 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 58750216) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID58750216
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C15H26O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,10-14H,7,9H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1
InChIKeyNHQYHNMNLGARBH-WSLICBBUSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 58750216) is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is NHQYHNMNLGARBH-WSLICBBUSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h6,8,10-14H,7,9H2,1-5H3/b8-6-/t12?,13-,14+/m0/s1.
What are the key properties of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 270.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 58750216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).