[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

C33H48O4 — CID 67948686

IUPAC[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCCCCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C33H48O4/c1-4-6-7-8-9-10-11-12-15-26-36-31-22-24-32(25-23-31)37-33(34)29-18-20-30(21-19-29)35-27-16-13-14-17-28(3)5-2/h9-10,18-25,28H,4-8,11-17,26-27H2,1-3H3/b10-9-/t28-/m0/s1
InChIKeyXGDGDFFJZHKHRC-YTHCHYJSSA-N
MW508.74 g/mol
LogP9.58
Rot. Bonds20

About [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (PubChem CID 67948686) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.

Molecular Properties

Compound Name[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
PubChem CID67948686
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCCCCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C33H48O4/c1-4-6-7-8-9-10-11-12-15-26-36-31-22-24-32(25-23-31)37-33(34)29-18-20-30(21-19-29)35-27-16-13-14-17-28(3)5-2/h9-10,18-25,28H,4-8,11-17,26-27H2,1-3H3/b10-9-/t28-/m0/s1
InChIKeyXGDGDFFJZHKHRC-YTHCHYJSSA-N
XLogP9.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 59.58
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-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate with MolForge

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Related Compounds

(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The IUPAC name of [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (CID 67948686) is [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.
What is the SMILES notation for [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The canonical SMILES for [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is CCCCC/C=C\CCCCOc1ccc(OC(=O)c2ccc(OCCCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The InChIKey is XGDGDFFJZHKHRC-YTHCHYJSSA-N. The full InChI is InChI=1S/C33H48O4/c1-4-6-7-8-9-10-11-12-15-26-36-31-22-24-32(25-23-31)37-33(34)29-18-20-30(21-19-29)35-27-16-13-14-17-28(3)5-2/h9-10,18-25,28H,4-8,11-17,26-27H2,1-3H3/b10-9-/t28-/m0/s1.
What are the key properties of [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate has a molecular weight of 508.74 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is sourced from PubChem (CID 67948686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).