[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate

C27H32O6 — CID 100918987

IUPAC[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
SMILESC=CCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H32O6/c1-4-6-7-8-9-10-25(28)32-23-15-13-22(14-16-23)27(30)33-24-17-11-21(12-18-24)26(29)31-19-20(3)5-2/h4,11-18,20H,1,5-10,19H2,2-3H3/t20-/m0/s1
InChIKeyDQBGGECOWSLVHM-FQEVSTJZSA-N
MW452.55 g/mol
LogP6.15
Rot. Bonds13

About [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate

[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate (PubChem CID 100918987) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
PubChem CID100918987
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
SMILESC=CCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H32O6/c1-4-6-7-8-9-10-25(28)32-23-15-13-22(14-16-23)27(30)33-24-17-11-21(12-18-24)26(29)31-19-20(3)5-2/h4,11-18,20H,1,5-10,19H2,2-3H3/t20-/m0/s1
InChIKeyDQBGGECOWSLVHM-FQEVSTJZSA-N
XLogP6.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate with MolForge

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Related Compounds

4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[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-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate?
The IUPAC name of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate (CID 100918987) is [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate is C=CCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate?
The InChIKey is DQBGGECOWSLVHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32O6/c1-4-6-7-8-9-10-25(28)32-23-15-13-22(14-16-23)27(30)33-24-17-11-21(12-18-24)26(29)31-19-20(3)5-2/h4,11-18,20H,1,5-10,19H2,2-3H3/t20-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate?
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate has a molecular weight of 452.55 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate is sourced from PubChem (CID 100918987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).