2-octan-3-yloxirane-2-carbaldehyde;hydrate

C11H22O3 — CID 87550549

IUPAC2-octan-3-yloxirane-2-carbaldehyde;hydrate
SMILESCCCCCC(CC)C1(C=O)CO1.O
InChIInChI=1S/C11H20O2.H2O/c1-3-5-6-7-10(4-2)11(8-12)9-13-11;/h8,10H,3-7,9H2,1-2H3;1H2
InChIKeyUADYYHHHDMXLAO-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.74
Rot. Bonds7

About 2-octan-3-yloxirane-2-carbaldehyde;hydrate

2-octan-3-yloxirane-2-carbaldehyde;hydrate (PubChem CID 87550549) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-octan-3-yloxirane-2-carbaldehyde;hydrate.

Molecular Properties

Compound Name2-octan-3-yloxirane-2-carbaldehyde;hydrate
PubChem CID87550549
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-octan-3-yloxirane-2-carbaldehyde;hydrate
SMILESCCCCCC(CC)C1(C=O)CO1.O
InChIInChI=1S/C11H20O2.H2O/c1-3-5-6-7-10(4-2)11(8-12)9-13-11;/h8,10H,3-7,9H2,1-2H3;1H2
InChIKeyUADYYHHHDMXLAO-UHFFFAOYSA-N
XLogP1.74
TPSA61.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.74
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

2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane
CID 87059632
[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol
CID 56631073
(2R)-2-octyloxirane-2-carbaldehyde
CID 135065142
4-methyl-4-nonan-3-yl-1,3,2-dioxathietane 2,2-dioxide
CID 140569211
2-methyldodecanal
CID 87784106
N,N-dimethyl-1-(2-methyloxiran-2-yl)dodecan-1-amine
CID 141350662
2-(difluoromethyl)oxirane-2-carbaldehyde
CID 130035124
2-ethylheptadecanal
CID 18629573
2-methyl-2-[1-(2-methyl-1,3-dioxolan-2-yl)heptan-2-yl]-1,3-dioxolane
CID 13347477
9,10-diethyloctadecane
CID 530164
1-fluoro-1-tridecan-7-ylcyclopropane
CID 166909340
2-undecylpropanedial
CID 20505732

Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yloxirane-2-carbaldehyde;hydrate?
The IUPAC name of 2-octan-3-yloxirane-2-carbaldehyde;hydrate (CID 87550549) is 2-octan-3-yloxirane-2-carbaldehyde;hydrate.
What is the SMILES notation for 2-octan-3-yloxirane-2-carbaldehyde;hydrate?
The canonical SMILES for 2-octan-3-yloxirane-2-carbaldehyde;hydrate is CCCCCC(CC)C1(C=O)CO1.O.
What is the InChIKey of 2-octan-3-yloxirane-2-carbaldehyde;hydrate?
The InChIKey is UADYYHHHDMXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.H2O/c1-3-5-6-7-10(4-2)11(8-12)9-13-11;/h8,10H,3-7,9H2,1-2H3;1H2.
What are the key properties of 2-octan-3-yloxirane-2-carbaldehyde;hydrate?
2-octan-3-yloxirane-2-carbaldehyde;hydrate has a molecular weight of 202.29 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yloxirane-2-carbaldehyde;hydrate is sourced from PubChem (CID 87550549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).