(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol

C17H30O4 — CID 162971814

IUPAC(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol
SMILESCCCCCCCCCCCC1=C(O)[C@@H](O)C=C(O)[C@H]1O
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,14,17-21H,2-11H2,1H3/t14-,17-/m0/s1
InChIKeyDXYGFEDLPPKUBI-YOEHRIQHSA-N
MW298.42 g/mol
LogP3.90
Rot. Bonds10

About (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol

(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol (PubChem CID 162971814) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol
PubChem CID162971814
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol
SMILESCCCCCCCCCCCC1=C(O)[C@@H](O)C=C(O)[C@H]1O
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,14,17-21H,2-11H2,1H3/t14-,17-/m0/s1
InChIKeyDXYGFEDLPPKUBI-YOEHRIQHSA-N
XLogP3.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol?
The IUPAC name of (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol (CID 162971814) is (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol.
What is the SMILES notation for (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol?
The canonical SMILES for (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol is CCCCCCCCCCCC1=C(O)[C@@H](O)C=C(O)[C@H]1O.
What is the InChIKey of (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol?
The InChIKey is DXYGFEDLPPKUBI-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,14,17-21H,2-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol?
(1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol has a molecular weight of 298.42 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-undecylcyclohexa-2,5-diene-1,2,4,5-tetrol is sourced from PubChem (CID 162971814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).