(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C13H18O3 — CID 102318454

IUPAC(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESC=CC(OCOC)[C@]1(C=O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-3-12(16-9-15-2)13(8-14)7-10-4-5-11(13)6-10/h3-5,8,10-12H,1,6-7,9H2,2H3/t10-,11+,12?,13-/m0/s1
InChIKeyJKRXJDTYOYHCNE-HNGCFSAESA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds6

About (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 102318454) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID102318454
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESC=CC(OCOC)[C@]1(C=O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-3-12(16-9-15-2)13(8-14)7-10-4-5-11(13)6-10/h3-5,8,10-12H,1,6-7,9H2,2H3/t10-,11+,12?,13-/m0/s1
InChIKeyJKRXJDTYOYHCNE-HNGCFSAESA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 102318454) is (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is C=CC(OCOC)[C@]1(C=O)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is JKRXJDTYOYHCNE-HNGCFSAESA-N. The full InChI is InChI=1S/C13H18O3/c1-3-12(16-9-15-2)13(8-14)7-10-4-5-11(13)6-10/h3-5,8,10-12H,1,6-7,9H2,2H3/t10-,11+,12?,13-/m0/s1.
What are the key properties of (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 102318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).