1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid

C11H20O5 — CID 106875049

IUPAC1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCCC1(OCCCO)C(=O)O
InChIInChI=1S/C11H20O5/c1-15-9-5-2-3-6-11(9,10(13)14)16-8-4-7-12/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyBFHGSYRRFZXAQO-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.80
Rot. Bonds6

About 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid

1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid (PubChem CID 106875049) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid
PubChem CID106875049
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCCC1(OCCCO)C(=O)O
InChIInChI=1S/C11H20O5/c1-15-9-5-2-3-6-11(9,10(13)14)16-8-4-7-12/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyBFHGSYRRFZXAQO-UHFFFAOYSA-N
XLogP0.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(aminomethyl)-2-methoxycyclohexyl]oxypropan-1-ol
CID 106874712
1-(2-hydroxyethoxy)-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 103377621
trans-(1S,2R)-1-(3-hydroxypropyl)-2-methoxycyclohexan-1-ol
CID 98010257
cis-methyl (1S,2S)-1,2-dimethoxycyclopentane-1-carboxylate
CID 68728052
cis-(1R,2R)-1-amino-2-methoxycyclopentane-1-carboxylic acid
CID 102073305
2-methoxycyclohexane-1,1-diamine
CID 22418278
cis-(1S,2S)-1-chloro-2-methoxycyclopentane-1-carboxylic acid
CID 67740498
1-(3-methoxypropoxy)cyclopentane-1-carboxylic acid
CID 114987778
2-(1-hydroxy-2-methoxycyclohexyl)acetaldehyde
CID 106875208
2-(1-hydroxy-2-methoxycyclohexyl)hexanoic acid
CID 106874319
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
2-[2-methoxy-1-(propylamino)cyclohexyl]ethanol
CID 106874602

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid (CID 106875049) is 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid is COC1CCCCC1(OCCCO)C(=O)O.
What is the InChIKey of 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid?
The InChIKey is BFHGSYRRFZXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-15-9-5-2-3-6-11(9,10(13)14)16-8-4-7-12/h9,12H,2-8H2,1H3,(H,13,14).
What are the key properties of 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid?
1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)-2-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106875049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).