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

C12H18O — CID 134980605

IUPAC5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine
SMILESC=C1C=COCCC1=C(CC)CC
InChIInChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h6,8H,3-5,7,9H2,1-2H3
InChIKeyCYINJCYDYRDMTG-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.59
Rot. Bonds2

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

5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine (PubChem CID 134980605) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine.

Molecular Properties

Compound Name5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine
PubChem CID134980605
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine
SMILESC=C1C=COCCC1=C(CC)CC
InChIInChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h6,8H,3-5,7,9H2,1-2H3
InChIKeyCYINJCYDYRDMTG-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 ≤ 500178.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine?
The IUPAC name of 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine (CID 134980605) is 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine.
What is the SMILES notation for 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine?
The canonical SMILES for 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine is C=C1C=COCCC1=C(CC)CC.
What is the InChIKey of 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine?
The InChIKey is CYINJCYDYRDMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-11(5-2)12-7-9-13-8-6-10(12)3/h6,8H,3-5,7,9H2,1-2H3.
What are the key properties of 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine?
5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine has a molecular weight of 178.28 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 5-methylidene-4-pentan-3-ylidene-2,3-dihydrooxepine is sourced from PubChem (CID 134980605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).