propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate

C14H26O4 — CID 138546412

IUPACpropyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(C)CC[C@H](C)CC1CC(O)O
InChIInChI=1S/C14H26O4/c1-4-7-18-13(17)14(3)6-5-10(2)8-11(14)9-12(15)16/h10-12,15-16H,4-9H2,1-3H3/t10-,11?,14?/m0/s1
InChIKeyGMYHYPIWACYZGF-IFQILLTASA-N
MW258.36 g/mol
LogP2.08
Rot. Bonds5

About propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate

propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate (PubChem CID 138546412) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate
PubChem CID138546412
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namepropyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(C)CC[C@H](C)CC1CC(O)O
InChIInChI=1S/C14H26O4/c1-4-7-18-13(17)14(3)6-5-10(2)8-11(14)9-12(15)16/h10-12,15-16H,4-9H2,1-3H3/t10-,11?,14?/m0/s1
InChIKeyGMYHYPIWACYZGF-IFQILLTASA-N
XLogP2.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate (CID 138546412) is propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate is CCCOC(=O)C1(C)CC[C@H](C)CC1CC(O)O.
What is the InChIKey of propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is GMYHYPIWACYZGF-IFQILLTASA-N. The full InChI is InChI=1S/C14H26O4/c1-4-7-18-13(17)14(3)6-5-10(2)8-11(14)9-12(15)16/h10-12,15-16H,4-9H2,1-3H3/t10-,11?,14?/m0/s1.
What are the key properties of propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate?
propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 138546412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).