[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate

C29H31NO4 — CID 166437069

IUPAC[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
SMILESC=C(C)CC#CC(CCCC#Cc1ccc(C(C)(C)C)cc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31NO4/c1-22(2)10-9-13-27(34-28(31)24-16-20-26(21-17-24)30(32)33)12-8-6-7-11-23-14-18-25(19-15-23)29(3,4)5/h14-21,27H,1,6,8,10,12H2,2-5H3
InChIKeyFVWRYMQXRKVFDS-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.61
Rot. Bonds7

About [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate

[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate (PubChem CID 166437069) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
PubChem CID166437069
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
SMILESC=C(C)CC#CC(CCCC#Cc1ccc(C(C)(C)C)cc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31NO4/c1-22(2)10-9-13-27(34-28(31)24-16-20-26(21-17-24)30(32)33)12-8-6-7-11-23-14-18-25(19-15-23)29(3,4)5/h14-21,27H,1,6,8,10,12H2,2-5H3
InChIKeyFVWRYMQXRKVFDS-UHFFFAOYSA-N
XLogP6.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.61
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
CID 166438118
[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
CID 166437686
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244

Frequently Asked Questions

What is the IUPAC name of [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The IUPAC name of [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate (CID 166437069) is [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The canonical SMILES for [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate is C=C(C)CC#CC(CCCC#Cc1ccc(C(C)(C)C)cc1)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The InChIKey is FVWRYMQXRKVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-22(2)10-9-13-27(34-28(31)24-16-20-26(21-17-24)30(32)33)12-8-6-7-11-23-14-18-25(19-15-23)29(3,4)5/h14-21,27H,1,6,8,10,12H2,2-5H3.
What are the key properties of [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate has a molecular weight of 457.57 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 166437069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).