(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde

C19H22O3 — CID 11969961

IUPAC(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
SMILESC=C[C@H]1C=Cc2ccccc2[C@]1(C=O)CCC1(C)OCCO1
InChIInChI=1S/C19H22O3/c1-3-16-9-8-15-6-4-5-7-17(15)19(16,14-20)11-10-18(2)21-12-13-22-18/h3-9,14,16H,1,10-13H2,2H3/t16-,19-/m0/s1
InChIKeyOYUPOTKKKFCMEV-LPHOPBHVSA-N
MW298.38 g/mol
LogP3.50
Rot. Bonds5

About (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde

(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde (PubChem CID 11969961) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
PubChem CID11969961
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
SMILESC=C[C@H]1C=Cc2ccccc2[C@]1(C=O)CCC1(C)OCCO1
InChIInChI=1S/C19H22O3/c1-3-16-9-8-15-6-4-5-7-17(15)19(16,14-20)11-10-18(2)21-12-13-22-18/h3-9,14,16H,1,10-13H2,2H3/t16-,19-/m0/s1
InChIKeyOYUPOTKKKFCMEV-LPHOPBHVSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.50
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 (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde (CID 11969961) is (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde is C=C[C@H]1C=Cc2ccccc2[C@]1(C=O)CCC1(C)OCCO1.
What is the InChIKey of (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde?
The InChIKey is OYUPOTKKKFCMEV-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-16-9-8-15-6-4-5-7-17(15)19(16,14-20)11-10-18(2)21-12-13-22-18/h3-9,14,16H,1,10-13H2,2H3/t16-,19-/m0/s1.
What are the key properties of (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde?
(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde has a molecular weight of 298.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 11969961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).