(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one

C10H16O3 — CID 53297421

IUPAC(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@@H]1CCC(C)(O)OC(=O)C1
InChIInChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1
InChIKeyZZVPZXLETLTSEB-HNHGDDPOSA-N
MW184.23 g/mol
LogP1.61
Rot. Bonds1

About (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one

(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one (PubChem CID 53297421) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one.

Molecular Properties

Compound Name(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
PubChem CID53297421
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)[C@@H]1CCC(C)(O)OC(=O)C1
InChIInChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1
InChIKeyZZVPZXLETLTSEB-HNHGDDPOSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The IUPAC name of (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one (CID 53297421) is (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one.
What is the SMILES notation for (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The canonical SMILES for (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one is C=C(C)[C@@H]1CCC(C)(O)OC(=O)C1.
What is the InChIKey of (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one?
The InChIKey is ZZVPZXLETLTSEB-HNHGDDPOSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1.
What are the key properties of (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one?
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one is sourced from PubChem (CID 53297421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).