cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate

C22H39ClO3 — CID 139880167

IUPACcis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)Cl
InChIInChI=1S/C22H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-22(25)20-17-14-13-16-19(20)21(23)24/h19-20H,2-18H2,1H3/t19-,20+/m1/s1
InChIKeyYZKGVHIQNZTTJO-UXHICEINSA-N
MW387.00 g/mol
LogP6.80
Rot. Bonds15

About cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate

cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate (PubChem CID 139880167) has the molecular formula C22H39ClO3 and a molecular weight of 387.00 g/mol. Its IUPAC name is cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
PubChem CID139880167
Molecular FormulaC22H39ClO3
Molecular Weight387.00 g/mol
Exact Mass386.26
IUPAC Namecis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)Cl
InChIInChI=1S/C22H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-22(25)20-17-14-13-16-19(20)21(23)24/h19-20H,2-18H2,1H3/t19-,20+/m1/s1
InChIKeyYZKGVHIQNZTTJO-UXHICEINSA-N
XLogP6.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.00
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082

Frequently Asked Questions

What is the IUPAC name of cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate?
The IUPAC name of cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate (CID 139880167) is cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate?
The canonical SMILES for cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate is CCCCCCCCCCCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)Cl.
What is the InChIKey of cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate?
The InChIKey is YZKGVHIQNZTTJO-UXHICEINSA-N. The full InChI is InChI=1S/C22H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-22(25)20-17-14-13-16-19(20)21(23)24/h19-20H,2-18H2,1H3/t19-,20+/m1/s1.
What are the key properties of cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate?
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate has a molecular weight of 387.00 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate is sourced from PubChem (CID 139880167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).