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

C9H14O3 — CID 11768983

IUPAC(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@@]1(C=O)COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h4,6H,1,5,7H2,2-3H3/t9-/m1/s1
InChIKeyLJJCEKAEHHEWEP-SECBINFHSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

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

(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11768983) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11768983
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@@]1(C=O)COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h4,6H,1,5,7H2,2-3H3/t9-/m1/s1
InChIKeyLJJCEKAEHHEWEP-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde (CID 11768983) is (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde is C=CC[C@@]1(C=O)COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is LJJCEKAEHHEWEP-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h4,6H,1,5,7H2,2-3H3/t9-/m1/s1.
What are the key properties of (4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde?
(4S)-2,2-dimethyl-4-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)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11768983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).