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

C11H18O3 — CID 10954528

IUPAC(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\[C@@H]1OCO[C@H]1C=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-7-10-11(8-12)14-9-13-10/h6-8,10-11H,2-5,9H2,1H3/b7-6-/t10-,11-/m0/s1
InChIKeyMASSSLOCJIMELI-TWHAFNCTSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

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

(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde (PubChem CID 10954528) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde
PubChem CID10954528
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\[C@@H]1OCO[C@H]1C=O
InChIInChI=1S/C11H18O3/c1-2-3-4-5-6-7-10-11(8-12)14-9-13-10/h6-8,10-11H,2-5,9H2,1H3/b7-6-/t10-,11-/m0/s1
InChIKeyMASSSLOCJIMELI-TWHAFNCTSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', '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
(E)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enal
CID 15953586
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
5-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188252
(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolane-4-carbaldehyde
CID 22849707
(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
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
(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 89319028

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde (CID 10954528) is (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde is CCCCC/C=C\[C@@H]1OCO[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The InChIKey is MASSSLOCJIMELI-TWHAFNCTSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-6-7-10-11(8-12)14-9-13-10/h6-8,10-11H,2-5,9H2,1H3/b7-6-/t10-,11-/m0/s1.
What are the key properties of (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10954528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).