(3R)-3-isopropenyl-6-oxoheptanoate

C10H15O3- — CID 443188

IUPAC(3R)-6-oxo-3-prop-1-en-2-ylheptanoate
SMILESCC(=C)[C@H](CCC(=O)C)CC(=O)[O-]
InChIInChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1
InChIKeyNJOIWWRMLFSDTM-SECBINFHSA-M
MW183.22 g/mol
LogP1.90
Rot. Bonds5

About (3R)-3-isopropenyl-6-oxoheptanoate

(3R)-3-isopropenyl-6-oxoheptanoate (PubChem CID 443188) has the molecular formula C10H15O3- and a molecular weight of 183.22 g/mol. Its IUPAC name is (3R)-6-oxo-3-prop-1-en-2-ylheptanoate.

Molecular Properties

Compound Name(3R)-3-isopropenyl-6-oxoheptanoate
PubChem CID443188
Molecular FormulaC10H15O3-
Molecular Weight183.22 g/mol
Exact Mass183.10
IUPAC Name(3R)-6-oxo-3-prop-1-en-2-ylheptanoate
SMILESCC(=C)[C@H](CCC(=O)C)CC(=O)[O-]
InChIInChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1
InChIKeyNJOIWWRMLFSDTM-SECBINFHSA-M
XLogP1.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity213

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Isopropenyl-6-oxoheptanoic acid
CID 4488713
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
(3S)-3-isopropenyl-6-oxoheptanoate
CID 443172
(3R)-3-isopropenyl-6-oxoheptanoic acid
CID 443189
3-Isopropenyl-6-oxoheptanoate
CID 4488712
(3S)-3-isopropenyl-6-oxoheptanoic acid
CID 443173
Methyl 5-methylidene-2-oxocyclohexane-1-carboxylate
CID 10866728
Methyl 2-(2-methylidenecyclopentyl)acetate
CID 11116269
sodium 2-[(1S,2R)-2-butyl-3-methylidenecyclopropyl]acetate
CID 44263938
sodium 2-[(1R,2R)-2-butyl-3-methylidenecyclopropyl]acetate
CID 44264070
Methyl 4-methylenecyclohexanecarboxylate
CID 10796960
Methyl 4,6-dimethyl-3-oxohept-6-enoate
CID 14289181

Frequently Asked Questions

What is the IUPAC name of (3R)-3-isopropenyl-6-oxoheptanoate?
The IUPAC name of (3R)-3-isopropenyl-6-oxoheptanoate (CID 443188) is (3R)-6-oxo-3-prop-1-en-2-ylheptanoate.
What is the SMILES notation for (3R)-3-isopropenyl-6-oxoheptanoate?
The canonical SMILES for (3R)-3-isopropenyl-6-oxoheptanoate is CC(=C)[C@H](CCC(=O)C)CC(=O)[O-].
What is the InChIKey of (3R)-3-isopropenyl-6-oxoheptanoate?
The InChIKey is NJOIWWRMLFSDTM-SECBINFHSA-M. The full InChI is InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1.
What are the key properties of (3R)-3-isopropenyl-6-oxoheptanoate?
(3R)-3-isopropenyl-6-oxoheptanoate has a molecular weight of 183.22 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-isopropenyl-6-oxoheptanoate is sourced from PubChem (CID 443188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).