1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene

C49H76O13 — CID 158505705

IUPAC1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=Cc1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)C(=O)O.CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C12H20O6.C12H20O4.C12H18O.C8H8.C5H10O2/c1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-10(3)11-6-8-12(9-7-11)13-5-2;1-2-8-6-4-3-5-7-8;1-3-4(2)5(6)7/h4-8H2,1-3H3,(H,13,14);2,6-8H2,1,3-5H3;6-10H,4-5H2,1-3H3;2-7H,1H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyHKLALBPRVQFUHD-UHFFFAOYSA-N
MW873.13 g/mol
LogP10.50
Rot. Bonds21

About 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene

1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene (PubChem CID 158505705) has the molecular formula C49H76O13 and a molecular weight of 873.13 g/mol. Its IUPAC name is 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene.

Molecular Properties

Compound Name1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
PubChem CID158505705
Molecular FormulaC49H76O13
Molecular Weight873.13 g/mol
Exact Mass872.53
IUPAC Name1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=Cc1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)C(=O)O.CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C12H20O6.C12H20O4.C12H18O.C8H8.C5H10O2/c1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-10(3)11-6-8-12(9-7-11)13-5-2;1-2-8-6-4-3-5-7-8;1-3-4(2)5(6)7/h4-8H2,1-3H3,(H,13,14);2,6-8H2,1,3-5H3;6-10H,4-5H2,1-3H3;2-7H,1H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyHKLALBPRVQFUHD-UHFFFAOYSA-N
XLogP10.50
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.13
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene?
The IUPAC name of 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene (CID 158505705) is 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene.
What is the SMILES notation for 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene?
The canonical SMILES for 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene is C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=Cc1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)C(=O)O.CCOc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene?
The InChIKey is HKLALBPRVQFUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6.C12H20O4.C12H18O.C8H8.C5H10O2/c1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-4-10(3)11-6-8-12(9-7-11)13-5-2;1-2-8-6-4-3-5-7-8;1-3-4(2)5(6)7/h4-8H2,1-3H3,(H,13,14);2,6-8H2,1,3-5H3;6-10H,4-5H2,1-3H3;2-7H,1H2;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene?
1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene has a molecular weight of 873.13 g/mol, XLogP of 10.50, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-ethoxybenzene;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-methylbutanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;styrene is sourced from PubChem (CID 158505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).