[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate

C34H42O4 — CID 67948265

IUPAC[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
SMILESC=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-12-25-36-31-21-17-30(18-22-31)34(35)38-33-23-15-29(16-24-33)28-13-19-32(20-14-28)37-26-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3
InChIKeyAMTMPRUAMLDYPK-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.29
Rot. Bonds17

About [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate

[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate (PubChem CID 67948265) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
PubChem CID67948265
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
SMILESC=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-12-25-36-31-21-17-30(18-22-31)34(35)38-33-23-15-29(16-24-33)28-13-19-32(20-14-28)37-26-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3
InChIKeyAMTMPRUAMLDYPK-UHFFFAOYSA-N
XLogP9.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.29
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'}

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Related Compounds

(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-(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-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate?
The IUPAC name of [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate (CID 67948265) is [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate?
The canonical SMILES for [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate is C=CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate?
The InChIKey is AMTMPRUAMLDYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-4-6-7-8-9-10-11-12-25-36-31-21-17-30(18-22-31)34(35)38-33-23-15-29(16-24-33)28-13-19-32(20-14-28)37-26-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3.
What are the key properties of [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate?
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate has a molecular weight of 514.71 g/mol, XLogP of 9.29, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate is sourced from PubChem (CID 67948265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).