(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate

C26H34O4 — CID 54447815

IUPAC(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
SMILESC=CCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-4-6-19-28-24-15-17-25(18-16-24)30-26(27)22-11-13-23(14-12-22)29-20-9-7-8-10-21(3)5-2/h4,11-18,21H,1,5-10,19-20H2,2-3H3/t21-/m0/s1
InChIKeyWSUFXNMFYIKEOW-NRFANRHFSA-N
MW410.55 g/mol
LogP6.85
Rot. Bonds14

About (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate

(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate (PubChem CID 54447815) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate.

Molecular Properties

Compound Name(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
PubChem CID54447815
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
SMILESC=CCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-4-6-19-28-24-15-17-25(18-16-24)30-26(27)22-11-13-23(14-12-22)29-20-9-7-8-10-21(3)5-2/h4,11-18,21H,1,5-10,19-20H2,2-3H3/t21-/m0/s1
InChIKeyWSUFXNMFYIKEOW-NRFANRHFSA-N
XLogP6.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate with MolForge

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Related Compounds

(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate?
The IUPAC name of (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate (CID 54447815) is (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate.
What is the SMILES notation for (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate?
The canonical SMILES for (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate is C=CCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate?
The InChIKey is WSUFXNMFYIKEOW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34O4/c1-4-6-19-28-24-15-17-25(18-16-24)30-26(27)22-11-13-23(14-12-22)29-20-9-7-8-10-21(3)5-2/h4,11-18,21H,1,5-10,19-20H2,2-3H3/t21-/m0/s1.
What are the key properties of (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate?
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate has a molecular weight of 410.55 g/mol, XLogP of 6.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate is sourced from PubChem (CID 54447815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).