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

C14H24O3 — CID 53247804

IUPAC(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h8-9,11-13H,4-7,10H2,1-3H3/b9-8-/t12-,13-/m1/s1
InChIKeyVHNCSLYDBDDQNX-WACGGTQYSA-N
MW240.34 g/mol
LogP3.23
Rot. Bonds7

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

(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde (PubChem CID 53247804) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
PubChem CID53247804
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h8-9,11-13H,4-7,10H2,1-3H3/b9-8-/t12-,13-/m1/s1
InChIKeyVHNCSLYDBDDQNX-WACGGTQYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10443763
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(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
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11746380
(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
2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]acetaldehyde
CID 60124814
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-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde (CID 53247804) is (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde is CCCCC/C=C\C[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde?
The InChIKey is VHNCSLYDBDDQNX-WACGGTQYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-8-9-10-12-13(11-15)17-14(2,3)16-12/h8-9,11-13H,4-7,10H2,1-3H3/b9-8-/t12-,13-/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde has a molecular weight of 240.34 g/mol, XLogP of 3.23, 7 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-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 53247804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).