4-hydroxydodec-2-enal

C12H22O2 — CID 3015462

IUPAC4-hydroxydodec-2-enal
SMILESCCCCCCCCC(O)C=CC=O
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h8,10-12,14H,2-7,9H2,1H3
InChIKeyZEHVTBHDQIECNE-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.85
Rot. Bonds9

About 4-hydroxydodec-2-enal

4-hydroxydodec-2-enal (PubChem CID 3015462) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-hydroxydodec-2-enal.

Molecular Properties

Compound Name4-hydroxydodec-2-enal
PubChem CID3015462
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-hydroxydodec-2-enal
SMILESCCCCCCCCC(O)C=CC=O
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h8,10-12,14H,2-7,9H2,1H3
InChIKeyZEHVTBHDQIECNE-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxydodec-2-enal?
The IUPAC name of 4-hydroxydodec-2-enal (CID 3015462) is 4-hydroxydodec-2-enal.
What is the SMILES notation for 4-hydroxydodec-2-enal?
The canonical SMILES for 4-hydroxydodec-2-enal is CCCCCCCCC(O)C=CC=O.
What is the InChIKey of 4-hydroxydodec-2-enal?
The InChIKey is ZEHVTBHDQIECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h8,10-12,14H,2-7,9H2,1H3.
What are the key properties of 4-hydroxydodec-2-enal?
4-hydroxydodec-2-enal has a molecular weight of 198.31 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxydodec-2-enal is sourced from PubChem (CID 3015462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).