2-(dihydroxymethyl)heptanal

C8H16O3 — CID 174908382

IUPAC2-(dihydroxymethyl)heptanal
SMILESCCCCCC(C=O)C(O)O
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(6-9)8(10)11/h6-8,10-11H,2-5H2,1H3
InChIKeyIYFGLAWUSCISEI-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.69
Rot. Bonds6

About 2-(dihydroxymethyl)heptanal

2-(dihydroxymethyl)heptanal (PubChem CID 174908382) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-(dihydroxymethyl)heptanal.

Molecular Properties

Compound Name2-(dihydroxymethyl)heptanal
PubChem CID174908382
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-(dihydroxymethyl)heptanal
SMILESCCCCCC(C=O)C(O)O
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(6-9)8(10)11/h6-8,10-11H,2-5H2,1H3
InChIKeyIYFGLAWUSCISEI-UHFFFAOYSA-N
XLogP0.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
3-hydroxy-2-pentyldec-4-ynal
CID 15474728
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
(2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]decanal
CID 10800967
3-formyl-2-pentyloctanamide
CID 174696603
2-hydroxyhexanal;2-hydroxyoctanal
CID 146305584
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
3-hydroxy-2-propylheptanal
CID 15474722
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378
2-(diaminomethyl)hexanal
CID 174437838
2-sulfanyltridecanal
CID 134564742

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)heptanal?
The IUPAC name of 2-(dihydroxymethyl)heptanal (CID 174908382) is 2-(dihydroxymethyl)heptanal.
What is the SMILES notation for 2-(dihydroxymethyl)heptanal?
The canonical SMILES for 2-(dihydroxymethyl)heptanal is CCCCCC(C=O)C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)heptanal?
The InChIKey is IYFGLAWUSCISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-4-5-7(6-9)8(10)11/h6-8,10-11H,2-5H2,1H3.
What are the key properties of 2-(dihydroxymethyl)heptanal?
2-(dihydroxymethyl)heptanal has a molecular weight of 160.21 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)heptanal is sourced from PubChem (CID 174908382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).