butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate

C39H56O4 — CID 165052058

IUPACbutan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CCCCCCCOC(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H28O2.C11H14O2.C10H14/c1-4-6-7-8-9-14-20-18(19)17-12-10-16(11-13-17)15(3)5-2;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10/h10-13,15H,4-9,14H2,1-3H3;4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3
InChIKeyPUVMQILYQHRGSH-UHFFFAOYSA-N
MW588.87 g/mol
LogP11.43
Rot. Bonds14

About butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate

butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate (PubChem CID 165052058) has the molecular formula C39H56O4 and a molecular weight of 588.87 g/mol. Its IUPAC name is butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
PubChem CID165052058
Molecular FormulaC39H56O4
Molecular Weight588.87 g/mol
Exact Mass588.42
IUPAC Namebutan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CCCCCCCOC(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H28O2.C11H14O2.C10H14/c1-4-6-7-8-9-14-20-18(19)17-12-10-16(11-13-17)15(3)5-2;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10/h10-13,15H,4-9,14H2,1-3H3;4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3
InChIKeyPUVMQILYQHRGSH-UHFFFAOYSA-N
XLogP11.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
5-methyldecyl benzoate
CID 100952637

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate?
The IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate (CID 165052058) is butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate.
What is the SMILES notation for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate?
The canonical SMILES for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccccc1.CCCCCCCOC(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate?
The InChIKey is PUVMQILYQHRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C11H14O2.C10H14/c1-4-6-7-8-9-14-20-18(19)17-12-10-16(11-13-17)15(3)5-2;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10/h10-13,15H,4-9,14H2,1-3H3;4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate?
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate has a molecular weight of 588.87 g/mol, XLogP of 11.43, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate is sourced from PubChem (CID 165052058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).