4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine

C12H18O — CID 134995222

IUPAC4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine
SMILESC=C1CCOC=CC1=C(CC)CC
InChIInChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h7,9H,3-6,8H2,1-2H3
InChIKeyKYAKUWUWNKKRBB-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.59
Rot. Bonds2

About 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine

4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine (PubChem CID 134995222) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine.

Molecular Properties

Compound Name4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine
PubChem CID134995222
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine
SMILESC=C1CCOC=CC1=C(CC)CC
InChIInChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h7,9H,3-6,8H2,1-2H3
InChIKeyKYAKUWUWNKKRBB-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine?
The IUPAC name of 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine (CID 134995222) is 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine.
What is the SMILES notation for 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine?
The canonical SMILES for 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine is C=C1CCOC=CC1=C(CC)CC.
What is the InChIKey of 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine?
The InChIKey is KYAKUWUWNKKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine?
4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine has a molecular weight of 178.27 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-pentan-3-ylidene-2,3-dihydrooxepine is sourced from PubChem (CID 134995222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).