2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde

C10H16O2 — CID 130972098

IUPAC2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
SMILESC=C(C)[C@H]1COC[C@@]1(C)CC=O
InChIInChI=1S/C10H16O2/c1-8(2)9-6-12-7-10(9,3)4-5-11/h5,9H,1,4,6-7H2,2-3H3/t9-,10-/m1/s1
InChIKeyOCIBSJZEYDHPJE-NXEZZACHSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds3

About 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde

2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde (PubChem CID 130972098) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
PubChem CID130972098
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
SMILESC=C(C)[C@H]1COC[C@@]1(C)CC=O
InChIInChI=1S/C10H16O2/c1-8(2)9-6-12-7-10(9,3)4-5-11/h5,9H,1,4,6-7H2,2-3H3/t9-,10-/m1/s1
InChIKeyOCIBSJZEYDHPJE-NXEZZACHSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 101580037
2-[(3R,4S)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 134965594
(3S,4R)-4-prop-1-en-2-yloxolane-3-carbaldehyde
CID 102109584
3-(Oxolan-3-yl)but-3-enal
CID 117268234
2-(4-Prop-1-en-2-yloxolan-3-yl)acetaldehyde
CID 130036011
(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde
CID 163693945

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde (CID 130972098) is 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde is C=C(C)[C@H]1COC[C@@]1(C)CC=O.
What is the InChIKey of 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde?
The InChIKey is OCIBSJZEYDHPJE-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)9-6-12-7-10(9,3)4-5-11/h5,9H,1,4,6-7H2,2-3H3/t9-,10-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde?
2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde is sourced from PubChem (CID 130972098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).