undecanal;hydrate

C11H24O2 — CID 154984235

IUPACundecanal;hydrate
SMILESCCCCCCCCCCC=O.O
InChIInChI=1S/C11H22O.H2O/c1-2-3-4-5-6-7-8-9-10-11-12;/h11H,2-10H2,1H3;1H2
InChIKeyPJUXBNLLPOJJPJ-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.89
Rot. Bonds9

About undecanal;hydrate

undecanal;hydrate (PubChem CID 154984235) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is undecanal;hydrate.

Molecular Properties

Compound Nameundecanal;hydrate
PubChem CID154984235
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Nameundecanal;hydrate
SMILESCCCCCCCCCCC=O.O
InChIInChI=1S/C11H22O.H2O/c1-2-3-4-5-6-7-8-9-10-11-12;/h11H,2-10H2,1H3;1H2
InChIKeyPJUXBNLLPOJJPJ-UHFFFAOYSA-N
XLogP2.89
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 157361056
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CID 87616227
ruthenium;tridecanal
CID 175429355
calcium;hydride;octanal
CID 173446851
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(Z)-tetradec-8-enal
CID 6430188

Frequently Asked Questions

What is the IUPAC name of undecanal;hydrate?
The IUPAC name of undecanal;hydrate (CID 154984235) is undecanal;hydrate.
What is the SMILES notation for undecanal;hydrate?
The canonical SMILES for undecanal;hydrate is CCCCCCCCCCC=O.O.
What is the InChIKey of undecanal;hydrate?
The InChIKey is PJUXBNLLPOJJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.H2O/c1-2-3-4-5-6-7-8-9-10-11-12;/h11H,2-10H2,1H3;1H2.
What are the key properties of undecanal;hydrate?
undecanal;hydrate has a molecular weight of 188.31 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for undecanal;hydrate is sourced from PubChem (CID 154984235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).