methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate

C14H22O4 — CID 135047868

IUPACmethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate
SMILESCCCCC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C14H22O4/c1-3-4-5-12(16)13(14(17)18-2)10-6-8-11(15)9-7-10/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t10-,11+,13?/m0/s1
InChIKeyQKJKGYOMRXCEBH-VUDPYIQVSA-N
MW254.33 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate

methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate (PubChem CID 135047868) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate
PubChem CID135047868
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate
SMILESCCCCC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C14H22O4/c1-3-4-5-12(16)13(14(17)18-2)10-6-8-11(15)9-7-10/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t10-,11+,13?/m0/s1
InChIKeyQKJKGYOMRXCEBH-VUDPYIQVSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate?
The IUPAC name of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate (CID 135047868) is methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate.
What is the SMILES notation for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate?
The canonical SMILES for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate is CCCCC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)CC1.
What is the InChIKey of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate?
The InChIKey is QKJKGYOMRXCEBH-VUDPYIQVSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-5-12(16)13(14(17)18-2)10-6-8-11(15)9-7-10/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t10-,11+,13?/m0/s1.
What are the key properties of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate?
methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate has a molecular weight of 254.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate is sourced from PubChem (CID 135047868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).