6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal

C12H20O4 — CID 88787972

IUPAC6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal
SMILESCC1(C)OC[C@@](C)(C(=O)CCCCC=O)O1
InChIInChI=1S/C12H20O4/c1-11(2)15-9-12(3,16-11)10(14)7-5-4-6-8-13/h8H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyNVGHYRLFTZYVAR-LBPRGKRZSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds6

About 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal

6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal (PubChem CID 88787972) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal.

Molecular Properties

Compound Name6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal
PubChem CID88787972
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal
SMILESCC1(C)OC[C@@](C)(C(=O)CCCCC=O)O1
InChIInChI=1S/C12H20O4/c1-11(2)15-9-12(3,16-11)10(14)7-5-4-6-8-13/h8H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyNVGHYRLFTZYVAR-LBPRGKRZSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]pentan-1-one
CID 49780958
1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 12990201
1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione
CID 70597960
1-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)hexane-1,2-dione
CID 70597961
2,2,3-Tris[1-(1-methoxyethoxy)ethoxy]-3-methyldecanal
CID 87812515
2,2,3-Tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal
CID 87812871
3-Ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal
CID 87812880
3-Ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]decanal
CID 87812958
2,2,3-Tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal
CID 87813345
7-(5,5-Dimethyl-4-oxooxolan-2-yl)heptanal
CID 89796958
(2,2-Diacetyloxy-1-formylcyclooctyl) acetate
CID 173250012
[1-Formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate
CID 173250215

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal?
The IUPAC name of 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal (CID 88787972) is 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal.
What is the SMILES notation for 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal?
The canonical SMILES for 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal is CC1(C)OC[C@@](C)(C(=O)CCCCC=O)O1.
What is the InChIKey of 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal?
The InChIKey is NVGHYRLFTZYVAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)15-9-12(3,16-11)10(14)7-5-4-6-8-13/h8H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal?
6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal has a molecular weight of 228.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexanal is sourced from PubChem (CID 88787972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).