methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate

C20H38O3 — CID 57250963

IUPACmethyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate
SMILESCCCCCC[C@@H]1CCC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19,21H,3-16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyBWAMHEZSBFOHHR-QRVBRYPASA-N
MW326.52 g/mol
LogP5.25
Rot. Bonds12

About methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate

methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate (PubChem CID 57250963) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate
PubChem CID57250963
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namemethyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate
SMILESCCCCCC[C@@H]1CCC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19,21H,3-16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyBWAMHEZSBFOHHR-QRVBRYPASA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate (CID 57250963) is methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate is CCCCCC[C@@H]1CCC[C@H](O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate?
The InChIKey is BWAMHEZSBFOHHR-QRVBRYPASA-N. The full InChI is InChI=1S/C20H38O3/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19,21H,3-16H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate?
methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate has a molecular weight of 326.52 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,6S)-2-hexyl-6-hydroxycyclohexyl]heptanoate is sourced from PubChem (CID 57250963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).