molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid

C15H29NO7 — CID 158746173

IUPACmolecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[H][H]
InChIInChI=1S/C15H27NO7.H2/c17-10-8-15(23,9-11(18)13(10)21)14(22)16-7-5-3-1-2-4-6-12(19)20;/h10-11,13,17-18,21,23H,1-9H2,(H,16,22)(H,19,20);1H/t10-,11-,13?,15?;/m1./s1
InChIKeyIMXJLVOLTSOYHG-VSHYHHEKSA-N
MW335.40 g/mol
LogP-0.62
Rot. Bonds9

About molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid

molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid (PubChem CID 158746173) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid.

Molecular Properties

Compound Namemolecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid
PubChem CID158746173
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Namemolecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[H][H]
InChIInChI=1S/C15H27NO7.H2/c17-10-8-15(23,9-11(18)13(10)21)14(22)16-7-5-3-1-2-4-6-12(19)20;/h10-11,13,17-18,21,23H,1-9H2,(H,16,22)(H,19,20);1H/t10-,11-,13?,15?;/m1./s1
InChIKeyIMXJLVOLTSOYHG-VSHYHHEKSA-N
XLogP-0.62
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid with MolForge

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Related Compounds

7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197
7-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]heptanoic acid
CID 102633440
7-[(1-methylcyclohexanecarbonyl)amino]heptanoic acid
CID 106826162
7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid
CID 122107729
7-(cyclopent-3-ene-1-carbonylamino)heptanoic acid
CID 64766728
7-[(4-aminooxane-4-carbonyl)amino]heptanoic acid
CID 115294507
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
7-[[1-(aminomethyl)cyclohexanecarbonyl]amino]heptanoic acid
CID 115437669
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid?
The IUPAC name of molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid (CID 158746173) is molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid.
What is the SMILES notation for molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid?
The canonical SMILES for molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid is O=C(O)CCCCCCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.[H][H].
What is the InChIKey of molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid?
The InChIKey is IMXJLVOLTSOYHG-VSHYHHEKSA-N. The full InChI is InChI=1S/C15H27NO7.H2/c17-10-8-15(23,9-11(18)13(10)21)14(22)16-7-5-3-1-2-4-6-12(19)20;/h10-11,13,17-18,21,23H,1-9H2,(H,16,22)(H,19,20);1H/t10-,11-,13?,15?;/m1./s1.
What are the key properties of molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid?
molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid has a molecular weight of 335.40 g/mol, XLogP of -0.62, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid is sourced from PubChem (CID 158746173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).