(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde

C8H12O2 — CID 23271404

IUPAC(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
SMILESC=CCCC[C@H]1O[C@@H]1C=O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-7-8(6-9)10-7/h2,6-8H,1,3-5H2/t7-,8-/m1/s1
InChIKeyZQZMTDGOUCUCML-HTQZYQBOSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds5

About (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde

(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde (PubChem CID 23271404) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
PubChem CID23271404
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
SMILESC=CCCC[C@H]1O[C@@H]1C=O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-7-8(6-9)10-7/h2,6-8H,1,3-5H2/t7-,8-/m1/s1
InChIKeyZQZMTDGOUCUCML-HTQZYQBOSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
CID 160571115
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
2-decyl-3-pent-4-enyloxirane
CID 57481003
4-[(3R)-3-ethenyloxiran-2-yl]butan-1-ol
CID 87561862
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
2-ethenyl-3-tetradec-5-enyloxirane
CID 175141614
2-[(2R,3R)-3-ethenyloxiran-2-yl]ethanol
CID 10057474
4-methoxy-2,2-dimethyl-6-pent-4-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 123243953
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde (CID 23271404) is (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde is C=CCCC[C@H]1O[C@@H]1C=O.
What is the InChIKey of (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde?
The InChIKey is ZQZMTDGOUCUCML-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-5-7-8(6-9)10-7/h2,6-8H,1,3-5H2/t7-,8-/m1/s1.
What are the key properties of (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde?
(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde has a molecular weight of 140.18 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde is sourced from PubChem (CID 23271404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).