(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid

C25H36O4 — CID 142065219

IUPAC(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCOCc1cccc(CC/C=C/[C@H]2CCC(=O)C2)c1
InChIInChI=1S/C18H24O2.C7H12O2/c1-2-20-14-17-9-5-8-15(12-17)6-3-4-7-16-10-11-18(19)13-16;1-2-3-4-5-6-7(8)9/h4-5,7-9,12,16H,2-3,6,10-11,13-14H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b7-4+;3-2-/t16-;/m0./s1
InChIKeyVBWQXQZXMWHUIU-ZZHBOULTSA-N
MW400.56 g/mol
LogP5.90
Rot. Bonds11

About (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid

(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid (PubChem CID 142065219) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid.

Molecular Properties

Compound Name(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
PubChem CID142065219
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.CCOCc1cccc(CC/C=C/[C@H]2CCC(=O)C2)c1
InChIInChI=1S/C18H24O2.C7H12O2/c1-2-20-14-17-9-5-8-15(12-17)6-3-4-7-16-10-11-18(19)13-16;1-2-3-4-5-6-7(8)9/h4-5,7-9,12,16H,2-3,6,10-11,13-14H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b7-4+;3-2-/t16-;/m0./s1
InChIKeyVBWQXQZXMWHUIU-ZZHBOULTSA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The IUPAC name of (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid (CID 142065219) is (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid.
What is the SMILES notation for (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The canonical SMILES for (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid is C/C=C\CCCC(=O)O.CCOCc1cccc(CC/C=C/[C@H]2CCC(=O)C2)c1.
What is the InChIKey of (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The InChIKey is VBWQXQZXMWHUIU-ZZHBOULTSA-N. The full InChI is InChI=1S/C18H24O2.C7H12O2/c1-2-20-14-17-9-5-8-15(12-17)6-3-4-7-16-10-11-18(19)13-16;1-2-3-4-5-6-7(8)9/h4-5,7-9,12,16H,2-3,6,10-11,13-14H2,1H3;2-3H,4-6H2,1H3,(H,8,9)/b7-4+;3-2-/t16-;/m0./s1.
What are the key properties of (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid is sourced from PubChem (CID 142065219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).