(314C)pentanedial

C5H8O2 — CID 22839454

IUPAC(314C)pentanedial
SMILESO=CC[14CH2]CC=O
InChIInChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2/i1+2
InChIKeySXRSQZLOMIGNAQ-NJFSPNSNSA-N
MW102.11 g/mol
LogP0.55
Rot. Bonds4

About (314C)pentanedial

(314C)pentanedial (PubChem CID 22839454) has the molecular formula C5H8O2 and a molecular weight of 102.11 g/mol. Its IUPAC name is (314C)pentanedial.

Molecular Properties

Compound Name(314C)pentanedial
PubChem CID22839454
Molecular FormulaC5H8O2
Molecular Weight102.11 g/mol
Exact Mass102.06
IUPAC Name(314C)pentanedial
SMILESO=CC[14CH2]CC=O
InChIInChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2/i1+2
InChIKeySXRSQZLOMIGNAQ-NJFSPNSNSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 50.55
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'}

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Frequently Asked Questions

What is the IUPAC name of (314C)pentanedial?
The IUPAC name of (314C)pentanedial (CID 22839454) is (314C)pentanedial.
What is the SMILES notation for (314C)pentanedial?
The canonical SMILES for (314C)pentanedial is O=CC[14CH2]CC=O.
What is the InChIKey of (314C)pentanedial?
The InChIKey is SXRSQZLOMIGNAQ-NJFSPNSNSA-N. The full InChI is InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2/i1+2.
What are the key properties of (314C)pentanedial?
(314C)pentanedial has a molecular weight of 102.11 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (314C)pentanedial is sourced from PubChem (CID 22839454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).