(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal

C29H58O5 — CID 171620833

IUPAC(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal
SMILESCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C29H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-29(34,28(33)27(32)26(31)25-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34H,3-24H2,1-2H3/t26-,27+,28-/m0/s1
InChIKeyDOKYJADABXTZAQ-IARZGTGTSA-N
MW486.78 g/mol
LogP6.62
Rot. Bonds26

About (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal

(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal (PubChem CID 171620833) has the molecular formula C29H58O5 and a molecular weight of 486.78 g/mol. Its IUPAC name is (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal.

Molecular Properties

Compound Name(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal
PubChem CID171620833
Molecular FormulaC29H58O5
Molecular Weight486.78 g/mol
Exact Mass486.43
IUPAC Name(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal
SMILESCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C29H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-29(34,28(33)27(32)26(31)25-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34H,3-24H2,1-2H3/t26-,27+,28-/m0/s1
InChIKeyDOKYJADABXTZAQ-IARZGTGTSA-N
XLogP6.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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8-pentylhexadecane-8,9-diol
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(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
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2-hydroxy-2-methylundecanal
CID 66038378
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
10-butyl-9-octyloctadecan-9-ol
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16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal?
The IUPAC name of (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal (CID 171620833) is (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal.
What is the SMILES notation for (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal?
The canonical SMILES for (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal is CCCCCCCCCCCCC(O)(CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal?
The InChIKey is DOKYJADABXTZAQ-IARZGTGTSA-N. The full InChI is InChI=1S/C29H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-29(34,28(33)27(32)26(31)25-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-34H,3-24H2,1-2H3/t26-,27+,28-/m0/s1.
What are the key properties of (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal?
(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal has a molecular weight of 486.78 g/mol, XLogP of 6.62, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal is sourced from PubChem (CID 171620833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).