(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one

C25H38O3 — CID 98152673

IUPAC(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
SMILESCCCCCCCCCOc1ccc(/C=C2/C[C@H](CCCCC)OC2=O)cc1
InChIInChI=1S/C25H38O3/c1-3-5-7-8-9-10-12-18-27-23-16-14-21(15-17-23)19-22-20-24(28-25(22)26)13-11-6-4-2/h14-17,19,24H,3-13,18,20H2,1-2H3/b22-19-/t24-/m0/s1
InChIKeyCNHBNUVSBSVBPO-SFPLQAFVSA-N
MW386.58 g/mol
LogP7.10
Rot. Bonds14

About (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one

(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one (PubChem CID 98152673) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
PubChem CID98152673
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
SMILESCCCCCCCCCOc1ccc(/C=C2/C[C@H](CCCCC)OC2=O)cc1
InChIInChI=1S/C25H38O3/c1-3-5-7-8-9-10-12-18-27-23-16-14-21(15-17-23)19-22-20-24(28-25(22)26)13-11-6-4-2/h14-17,19,24H,3-13,18,20H2,1-2H3/b22-19-/t24-/m0/s1
InChIKeyCNHBNUVSBSVBPO-SFPLQAFVSA-N
XLogP7.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3E,5R)-3-[[4-(4-heptylphenyl)phenyl]methylidene]-5-hexyloxolan-2-one
CID 10993745
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092
(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione
CID 87668062
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
4-icosoxybenzaldehyde
CID 23127488
4-dodecyloxetan-2-one
CID 90110174
3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
CID 58085322
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one?
The IUPAC name of (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one (CID 98152673) is (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one.
What is the SMILES notation for (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one?
The canonical SMILES for (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one is CCCCCCCCCOc1ccc(/C=C2/C[C@H](CCCCC)OC2=O)cc1.
What is the InChIKey of (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one?
The InChIKey is CNHBNUVSBSVBPO-SFPLQAFVSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-5-7-8-9-10-12-18-27-23-16-14-21(15-17-23)19-22-20-24(28-25(22)26)13-11-6-4-2/h14-17,19,24H,3-13,18,20H2,1-2H3/b22-19-/t24-/m0/s1.
What are the key properties of (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one?
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one has a molecular weight of 386.58 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one is sourced from PubChem (CID 98152673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).