(3S)-3-pentyloxirane-2-carbaldehyde

C8H14O2 — CID 161456396

IUPAC(3S)-3-pentyloxirane-2-carbaldehyde
SMILESCCCCC[C@@H]1OC1C=O
InChIInChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyYWFUECKBUFORTA-JAMMHHFISA-N
MW142.20 g/mol
LogP1.53
Rot. Bonds5

About (3S)-3-pentyloxirane-2-carbaldehyde

(3S)-3-pentyloxirane-2-carbaldehyde (PubChem CID 161456396) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S)-3-pentyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-pentyloxirane-2-carbaldehyde
PubChem CID161456396
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S)-3-pentyloxirane-2-carbaldehyde
SMILESCCCCC[C@@H]1OC1C=O
InChIInChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3/t7-,8?/m0/s1
InChIKeyYWFUECKBUFORTA-JAMMHHFISA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.53
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
CID 160571115
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(E)-3-(3-butyloxiran-2-yl)prop-2-enal
CID 5352491
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
CID 23271404
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
2-ethenyl-3-tetradec-5-enyloxirane
CID 175141614
(3-hexyloxiran-2-yl)methyl formate
CID 101414177
(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
CID 11413296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pentyloxirane-2-carbaldehyde?
The IUPAC name of (3S)-3-pentyloxirane-2-carbaldehyde (CID 161456396) is (3S)-3-pentyloxirane-2-carbaldehyde.
What is the SMILES notation for (3S)-3-pentyloxirane-2-carbaldehyde?
The canonical SMILES for (3S)-3-pentyloxirane-2-carbaldehyde is CCCCC[C@@H]1OC1C=O.
What is the InChIKey of (3S)-3-pentyloxirane-2-carbaldehyde?
The InChIKey is YWFUECKBUFORTA-JAMMHHFISA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3/t7-,8?/m0/s1.
What are the key properties of (3S)-3-pentyloxirane-2-carbaldehyde?
(3S)-3-pentyloxirane-2-carbaldehyde has a molecular weight of 142.20 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pentyloxirane-2-carbaldehyde is sourced from PubChem (CID 161456396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).