hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C22H46O6 — CID 172817489

IUPAChexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCCCCCCCCC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H34.C6H12O6/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-3(9)5(11)6(12)4(10)2-8/h3-16H2,1-2H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeySZUFXASIDFMPDH-SSPAHAAFSA-N
MW406.60 g/mol
LogP3.11
Rot. Bonds18

About hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 172817489) has the molecular formula C22H46O6 and a molecular weight of 406.60 g/mol. Its IUPAC name is hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namehexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID172817489
Molecular FormulaC22H46O6
Molecular Weight406.60 g/mol
Exact Mass406.33
IUPAC Namehexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCCCCCCCCC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H34.C6H12O6/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-3(9)5(11)6(12)4(10)2-8/h3-16H2,1-2H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeySZUFXASIDFMPDH-SSPAHAAFSA-N
XLogP3.11
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

dodecane;pentadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol;tetradecane;tridecane
CID 173393072
hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal
CID 175331920
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497

Frequently Asked Questions

What is the IUPAC name of hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 172817489) is hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is CCCCCCCCCCCCCCCC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is SZUFXASIDFMPDH-SSPAHAAFSA-N. The full InChI is InChI=1S/C16H34.C6H12O6/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-1-3(9)5(11)6(12)4(10)2-8/h3-16H2,1-2H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1.
What are the key properties of hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 406.60 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 172817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).