heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol

C34H66O6 — CID 6710748

IUPACheptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol
SMILESC#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO
InChIInChI=1S/C17H34O3.C17H32O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2;1,16-20H,3-15H2
InChIKeyMKQLKSXQNMNNHU-UHFFFAOYSA-N
MW570.90 g/mol
LogP6.58
Rot. Bonds29

About heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol

heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol (PubChem CID 6710748) has the molecular formula C34H66O6 and a molecular weight of 570.90 g/mol. Its IUPAC name is heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol.

Molecular Properties

Compound Nameheptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol
PubChem CID6710748
Molecular FormulaC34H66O6
Molecular Weight570.90 g/mol
Exact Mass570.49
IUPAC Nameheptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol
SMILESC#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO
InChIInChI=1S/C17H34O3.C17H32O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2;1,16-20H,3-15H2
InChIKeyMKQLKSXQNMNNHU-UHFFFAOYSA-N
XLogP6.58
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-Heptadecene-1,2,4-triol
CID 158573
16-Heptadecene-1,2,4-triol, (2R,4R)-
CID 21635755
Petrosiol A
CID 71545416
13-Tetradecene-1,3-diyne-6,7-diol
CID 53440552
Petrosiol C
CID 71545564
Petrosiol D
CID 71545565
Heptadeca-1-ene-11,13-diyne-8,9,10-triol
CID 10423696
Petrocortyne D
CID 10508518
Petrotetrayndiol F
CID 10462153
petrotetrayndiol B
CID 44559096
(3R,14S,21Z,27Z,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol
CID 10032287
Panaxjapyne C
CID 52952433

Frequently Asked Questions

What is the IUPAC name of heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol?
The IUPAC name of heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol (CID 6710748) is heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol.
What is the SMILES notation for heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol?
The canonical SMILES for heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol is C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO.
What is the InChIKey of heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol?
The InChIKey is MKQLKSXQNMNNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3.C17H32O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2;1,16-20H,3-15H2.
What are the key properties of heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol?
heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol has a molecular weight of 570.90 g/mol, XLogP of 6.58, 29 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-16-ene-1,2,4-triol;heptadec-16-yne-1,2,4-triol is sourced from PubChem (CID 6710748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).