1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate

C16H28O5 — CID 89208135

IUPAC1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCC(OCC1CCCC(O)C1)OC(=O)C1CCCC(O)C1
InChIInChI=1S/C16H28O5/c1-11(20-10-12-4-2-6-14(17)8-12)21-16(19)13-5-3-7-15(18)9-13/h11-15,17-18H,2-10H2,1H3
InChIKeyBQWWIXVCDSHHOH-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.99
Rot. Bonds5

About 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate

1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate (PubChem CID 89208135) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
PubChem CID89208135
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCC(OCC1CCCC(O)C1)OC(=O)C1CCCC(O)C1
InChIInChI=1S/C16H28O5/c1-11(20-10-12-4-2-6-14(17)8-12)21-16(19)13-5-3-7-15(18)9-13/h11-15,17-18H,2-10H2,1H3
InChIKeyBQWWIXVCDSHHOH-UHFFFAOYSA-N
XLogP1.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(butan-2-yloxymethyl)cyclohexan-1-ol
CID 89198411
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
CID 71088948
2-propan-2-yloxyethyl (3R)-3-hydroxycyclohexane-1-carboxylate
CID 71033428
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
CID 91543007
1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89382581
1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89266363
3-(methoxymethyl)cycloheptan-1-ol
CID 79570123
(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate
CID 71121343
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate (CID 89208135) is 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate is CC(OCC1CCCC(O)C1)OC(=O)C1CCCC(O)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate?
The InChIKey is BQWWIXVCDSHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-11(20-10-12-4-2-6-14(17)8-12)21-16(19)13-5-3-7-15(18)9-13/h11-15,17-18H,2-10H2,1H3.
What are the key properties of 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate?
1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 89208135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).