16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione

C43H82O6 — CID 18510098

IUPAC16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-38(44)41(47)43(49,40(46)37-34-31-28-23-18-15-12-9-6-3)42(48)39(45)36-33-30-27-25-22-20-17-14-11-8-5-2/h41-42,47-49H,4-37H2,1-3H3
InChIKeyOBFBMKBZFGXKLY-UHFFFAOYSA-N
MW695.12 g/mol
LogP11.47
Rot. Bonds39

About 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione

16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione (PubChem CID 18510098) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione.

Molecular Properties

Compound Name16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
PubChem CID18510098
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H82O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-38(44)41(47)43(49,40(46)37-34-31-28-23-18-15-12-9-6-3)42(48)39(45)36-33-30-27-25-22-20-17-14-11-8-5-2/h41-42,47-49H,4-37H2,1-3H3
InChIKeyOBFBMKBZFGXKLY-UHFFFAOYSA-N
XLogP11.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione with MolForge

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Related Compounds

15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
CID 87671910
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
[(2R,3S,4S,5R)-1,3,4,5,6-pentahydroxy-5-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527916
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548

Frequently Asked Questions

What is the IUPAC name of 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione?
The IUPAC name of 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione (CID 18510098) is 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione.
What is the SMILES notation for 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione?
The canonical SMILES for 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione is CCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione?
The InChIKey is OBFBMKBZFGXKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O6/c1-4-7-10-13-16-19-21-24-26-29-32-35-38(44)41(47)43(49,40(46)37-34-31-28-23-18-15-12-9-6-3)42(48)39(45)36-33-30-27-25-22-20-17-14-11-8-5-2/h41-42,47-49H,4-37H2,1-3H3.
What are the key properties of 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione?
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione has a molecular weight of 695.12 g/mol, XLogP of 11.47, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione is sourced from PubChem (CID 18510098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).