[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate

C32H46O4 — CID 54149036

IUPAC[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-14-16-26-34-29-20-18-28(19-21-29)32(33)36-31-24-22-30(23-25-31)35-27(3)17-15-9-7-5-2/h4,18-25,27H,1,5-17,26H2,2-3H3/t27-/m0/s1
InChIKeyOGKZKMRNCDVUFU-MHZLTWQESA-N
MW494.72 g/mol
LogP9.33
Rot. Bonds20

About [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate

[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate (PubChem CID 54149036) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
PubChem CID54149036
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-14-16-26-34-29-20-18-28(19-21-29)32(33)36-31-24-22-30(23-25-31)35-27(3)17-15-9-7-5-2/h4,18-25,27H,1,5-17,26H2,2-3H3/t27-/m0/s1
InChIKeyOGKZKMRNCDVUFU-MHZLTWQESA-N
XLogP9.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 59.33
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-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate (CID 54149036) is [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(O[C@@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate?
The InChIKey is OGKZKMRNCDVUFU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46O4/c1-4-6-8-10-11-12-13-14-16-26-34-29-20-18-28(19-21-29)32(33)36-31-24-22-30(23-25-31)35-27(3)17-15-9-7-5-2/h4,18-25,27H,1,5-17,26H2,2-3H3/t27-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate?
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate has a molecular weight of 494.72 g/mol, XLogP of 9.33, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate is sourced from PubChem (CID 54149036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).