(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one

C15H26O2 — CID 163045772

IUPAC(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one
SMILESCC(=O)CC[C@@H](/C=C/[C@]1(C)CCCO1)C(C)C
InChIInChI=1S/C15H26O2/c1-12(2)14(7-6-13(3)16)8-10-15(4)9-5-11-17-15/h8,10,12,14H,5-7,9,11H2,1-4H3/b10-8+/t14-,15-/m0/s1
InChIKeyGPNLVCAPXPSJQB-VFDMCBIDSA-N
MW238.37 g/mol
LogP3.75
Rot. Bonds6

About (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one

(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one (PubChem CID 163045772) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one.

Molecular Properties

Compound Name(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one
PubChem CID163045772
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one
SMILESCC(=O)CC[C@@H](/C=C/[C@]1(C)CCCO1)C(C)C
InChIInChI=1S/C15H26O2/c1-12(2)14(7-6-13(3)16)8-10-15(4)9-5-11-17-15/h8,10,12,14H,5-7,9,11H2,1-4H3/b10-8+/t14-,15-/m0/s1
InChIKeyGPNLVCAPXPSJQB-VFDMCBIDSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one?
The IUPAC name of (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one (CID 163045772) is (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one.
What is the SMILES notation for (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one?
The canonical SMILES for (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one is CC(=O)CC[C@@H](/C=C/[C@]1(C)CCCO1)C(C)C.
What is the InChIKey of (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one?
The InChIKey is GPNLVCAPXPSJQB-VFDMCBIDSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)14(7-6-13(3)16)8-10-15(4)9-5-11-17-15/h8,10,12,14H,5-7,9,11H2,1-4H3/b10-8+/t14-,15-/m0/s1.
What are the key properties of (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one?
(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one is sourced from PubChem (CID 163045772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).