(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate

C18H34O7 — CID 164776701

IUPAC(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3
InChIKeyFACMUKKSXLFWBT-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.64
Rot. Bonds11

About (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate

(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate (PubChem CID 164776701) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
PubChem CID164776701
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3
InChIKeyFACMUKKSXLFWBT-UHFFFAOYSA-N
XLogP0.64
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate?
The IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate (CID 164776701) is (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate.
What is the SMILES notation for (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate?
The canonical SMILES for (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate is CCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate?
The InChIKey is FACMUKKSXLFWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12(19)25-18-16(23)14(21)13(20)15(22)17(18)24/h13-18,20-24H,2-11H2,1H3.
What are the key properties of (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate?
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate has a molecular weight of 362.46 g/mol, XLogP of 0.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate is sourced from PubChem (CID 164776701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).