3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one

C25H32O5 — CID 58085322

IUPAC3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
SMILESC=C1CC(CCCCCCCCCOc2ccc(C3CC(=C)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C25H32O5/c1-18-16-22(29-24(18)26)10-8-6-4-3-5-7-9-15-28-21-13-11-20(12-14-21)23-17-19(2)25(27)30-23/h11-14,22-23H,1-10,15-17H2
InChIKeyBRPSCFMTOBDXIP-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.60
Rot. Bonds12

About 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one

3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one (PubChem CID 58085322) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
PubChem CID58085322
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
SMILESC=C1CC(CCCCCCCCCOc2ccc(C3CC(=C)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C25H32O5/c1-18-16-22(29-24(18)26)10-8-6-4-3-5-7-9-15-28-21-13-11-20(12-14-21)23-17-19(2)25(27)30-23/h11-14,22-23H,1-10,15-17H2
InChIKeyBRPSCFMTOBDXIP-UHFFFAOYSA-N
XLogP5.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile
CID 58085334
4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile
CID 58085304
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate
CID 159830894
3-methylidene-5-pentyloxolan-2-one
CID 10583238
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
3-methylidene-5-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]oxolan-2-one
CID 88989982
methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
CID 11150628
3-methylidene-5-[4-[4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]phenyl]phenyl]oxolan-2-one
CID 89178493
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
5-(3-benzylsulfanylpropyl)-3-methylideneoxolan-2-one
CID 19378154

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one (CID 58085322) is 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one is C=C1CC(CCCCCCCCCOc2ccc(C3CC(=C)C(=O)O3)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one?
The InChIKey is BRPSCFMTOBDXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-18-16-22(29-24(18)26)10-8-6-4-3-5-7-9-15-28-21-13-11-20(12-14-21)23-17-19(2)25(27)30-23/h11-14,22-23H,1-10,15-17H2.
What are the key properties of 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one?
3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one has a molecular weight of 412.53 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one is sourced from PubChem (CID 58085322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).