dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate

C19H30O6 — CID 176748445

IUPACdibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C19H30O6/c1-4-6-12-23-18(21)17(19(22)24-13-7-5-2)15-8-10-16(11-9-15)25-14(3)20/h8,10,15-17H,4-7,9,11-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyPUZGFAPFGHMROW-CVEARBPZSA-N
MW354.44 g/mol
LogP3.19
Rot. Bonds10

About dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate

dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate (PubChem CID 176748445) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
PubChem CID176748445
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namedibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C19H30O6/c1-4-6-12-23-18(21)17(19(22)24-13-7-5-2)15-8-10-16(11-9-15)25-14(3)20/h8,10,15-17H,4-7,9,11-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyPUZGFAPFGHMROW-CVEARBPZSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate (CID 176748445) is dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate is CCCCOC(=O)C(C(=O)OCCCC)[C@@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
The InChIKey is PUZGFAPFGHMROW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30O6/c1-4-6-12-23-18(21)17(19(22)24-13-7-5-2)15-8-10-16(11-9-15)25-14(3)20/h8,10,15-17H,4-7,9,11-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate?
dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate has a molecular weight of 354.44 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 176748445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).