(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one

C14H20O2 — CID 22838704

IUPAC(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one
SMILESC=C1/C=C/[C@H](C(C)C)C2OC2C(=O)CCC1
InChIInChI=1S/C14H20O2/c1-9(2)11-8-7-10(3)5-4-6-12(15)14-13(11)16-14/h7-9,11,13-14H,3-6H2,1-2H3/b8-7+/t11-,13?,14?/m1/s1
InChIKeyJHNGJOBQGZQSGM-MIJVZWBUSA-N
MW220.31 g/mol
LogP2.89
Rot. Bonds1

About (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one

(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one (PubChem CID 22838704) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one.

Molecular Properties

Compound Name(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one
PubChem CID22838704
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one
SMILESC=C1/C=C/[C@H](C(C)C)C2OC2C(=O)CCC1
InChIInChI=1S/C14H20O2/c1-9(2)11-8-7-10(3)5-4-6-12(15)14-13(11)16-14/h7-9,11,13-14H,3-6H2,1-2H3/b8-7+/t11-,13?,14?/m1/s1
InChIKeyJHNGJOBQGZQSGM-MIJVZWBUSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one?
The IUPAC name of (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one (CID 22838704) is (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one.
What is the SMILES notation for (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one?
The canonical SMILES for (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one is C=C1/C=C/[C@H](C(C)C)C2OC2C(=O)CCC1.
What is the InChIKey of (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one?
The InChIKey is JHNGJOBQGZQSGM-MIJVZWBUSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)11-8-7-10(3)5-4-6-12(15)14-13(11)16-14/h7-9,11,13-14H,3-6H2,1-2H3/b8-7+/t11-,13?,14?/m1/s1.
What are the key properties of (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one?
(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one is sourced from PubChem (CID 22838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).