dodecyl 3-hydroxycyclohexane-1-carboxylate

C19H36O3 — CID 71033477

IUPACdodecyl 3-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(O)C1
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(21)17-13-12-14-18(20)16-17/h17-18,20H,2-16H2,1H3
InChIKeyPDMRZRFJGZOJFL-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.00
Rot. Bonds12

About dodecyl 3-hydroxycyclohexane-1-carboxylate

dodecyl 3-hydroxycyclohexane-1-carboxylate (PubChem CID 71033477) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is dodecyl 3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namedodecyl 3-hydroxycyclohexane-1-carboxylate
PubChem CID71033477
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namedodecyl 3-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(O)C1
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(21)17-13-12-14-18(20)16-17/h17-18,20H,2-16H2,1H3
InChIKeyPDMRZRFJGZOJFL-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
nonyl cyclopentanecarboxylate
CID 575427
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of dodecyl 3-hydroxycyclohexane-1-carboxylate (CID 71033477) is dodecyl 3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for dodecyl 3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for dodecyl 3-hydroxycyclohexane-1-carboxylate is CCCCCCCCCCCCOC(=O)C1CCCC(O)C1.
What is the InChIKey of dodecyl 3-hydroxycyclohexane-1-carboxylate?
The InChIKey is PDMRZRFJGZOJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-22-19(21)17-13-12-14-18(20)16-17/h17-18,20H,2-16H2,1H3.
What are the key properties of dodecyl 3-hydroxycyclohexane-1-carboxylate?
dodecyl 3-hydroxycyclohexane-1-carboxylate has a molecular weight of 312.49 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 71033477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).