(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde

C9H14O3 — CID 59482149

IUPAC(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1
InChIKeyWJGUDOXFVULDOZ-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 59482149) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
PubChem CID59482149
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1
InChIKeyWJGUDOXFVULDOZ-HTQZYQBOSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2,2-Dimethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 10103376
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188253
(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
(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
5-Allyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 11768809
5-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188252
(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620271
(4S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620275
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519280
5-Ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 76789554

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde (CID 59482149) is (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde is C=CC[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is WJGUDOXFVULDOZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8-/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 59482149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).