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

C12H18O3 — CID 10774814

IUPAC(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde
SMILESC=CCC1(CC=C)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H18O3/c1-5-7-12(8-6-2)10(9-13)14-11(3,4)15-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t10-/m1/s1
InChIKeyYIDNUJSMLCEJAT-SNVBAGLBSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds5

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

(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde (PubChem CID 10774814) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde
PubChem CID10774814
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde
SMILESC=CCC1(CC=C)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H18O3/c1-5-7-12(8-6-2)10(9-13)14-11(3,4)15-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t10-/m1/s1
InChIKeyYIDNUJSMLCEJAT-SNVBAGLBSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
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)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 15632545
(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
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 59482149
5-Ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 76789554
(4R,5R)-2,2-diethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 86657946
2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 123665066
(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 176680497
(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 11052598
(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 11768983
5-Ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 15632544

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde (CID 10774814) is (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde is C=CCC1(CC=C)OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde?
The InChIKey is YIDNUJSMLCEJAT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-12(8-6-2)10(9-13)14-11(3,4)15-12/h5-6,9-10H,1-2,7-8H2,3-4H3/t10-/m1/s1.
What are the key properties of (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde?
(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10774814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).