octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium

C15H30NO4+ — CID 44629701

IUPACoctyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
SMILESCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/t12-,13-,14+,15+/m1/s1
InChIKeyUPZUHYMBTUUPML-KBXIAJHMSA-O
MW288.41 g/mol
LogP-0.71
Rot. Bonds9

About octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium

octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium (PubChem CID 44629701) has the molecular formula C15H30NO4+ and a molecular weight of 288.41 g/mol. Its IUPAC name is octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium.

Molecular Properties

Compound Nameoctyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
PubChem CID44629701
Molecular FormulaC15H30NO4+
Molecular Weight288.41 g/mol
Exact Mass288.22
IUPAC Nameoctyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium
SMILESCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/t12-,13-,14+,15+/m1/s1
InChIKeyUPZUHYMBTUUPML-KBXIAJHMSA-O
XLogP-0.71
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium?
The IUPAC name of octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium (CID 44629701) is octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium.
What is the SMILES notation for octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium?
The canonical SMILES for octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium is CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium?
The InChIKey is UPZUHYMBTUUPML-KBXIAJHMSA-O. The full InChI is InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/t12-,13-,14+,15+/m1/s1.
What are the key properties of octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium?
octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium has a molecular weight of 288.41 g/mol, XLogP of -0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl-[(1R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azanium is sourced from PubChem (CID 44629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).