(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde

C11H18O3 — CID 176680497

IUPAC(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h5-6,8-10H,4,7H2,1-3H3/b6-5-/t9-,10+/m0/s1
InChIKeyDDJVLDDOLBYNEQ-NRAIBSHISA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde

(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde (PubChem CID 176680497) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
PubChem CID176680497
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h5-6,8-10H,4,7H2,1-3H3/b6-5-/t9-,10+/m0/s1
InChIKeyDDJVLDDOLBYNEQ-NRAIBSHISA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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

(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
(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
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
(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
(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 176937348
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 178179083
(4S)-2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxolane-4-carbaldehyde
CID 10774814

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde (CID 176680497) is (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde is CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The InChIKey is DDJVLDDOLBYNEQ-NRAIBSHISA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-9-10(8-12)14-11(2,3)13-9/h5-6,8-10H,4,7H2,1-3H3/b6-5-/t9-,10+/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 176680497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).