4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid

C72H100O15 — CID 158403719

IUPAC4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
SMILESCCC(C)c1ccc(O)cc1.CCCCCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(O)cc1.CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3.C14H20O3.C11H14O3.C10H12O3.C10H14O2.C10H14O/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-8-12-10-6-4-9(11)5-7-10;1-3-8(2)9-4-6-10(11)7-5-9/h10-13H,2-9,14H2,1H3,(H,18,19);7-10H,2-6,11H2,1H3,(H,15,16);4-7H,2-3,8H2,1H3,(H,12,13);3-6H,2,7H2,1H3,(H,11,12);4-7,11H,2-3,8H2,1H3;4-8,11H,3H2,1-2H3
InChIKeyGYKMPAXWASTAME-UHFFFAOYSA-N
MW1205.58 g/mol
LogP18.85
Rot. Bonds34

About 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid

4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid (PubChem CID 158403719) has the molecular formula C72H100O15 and a molecular weight of 1205.58 g/mol. Its IUPAC name is 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid.

Molecular Properties

Compound Name4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
PubChem CID158403719
Molecular FormulaC72H100O15
Molecular Weight1205.58 g/mol
Exact Mass1204.71
IUPAC Name4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
SMILESCCC(C)c1ccc(O)cc1.CCCCCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(O)cc1.CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3.C14H20O3.C11H14O3.C10H12O3.C10H14O2.C10H14O/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-8-12-10-6-4-9(11)5-7-10;1-3-8(2)9-4-6-10(11)7-5-9/h10-13H,2-9,14H2,1H3,(H,18,19);7-10H,2-6,11H2,1H3,(H,15,16);4-7H,2-3,8H2,1H3,(H,12,13);3-6H,2,7H2,1H3,(H,11,12);4-7,11H,2-3,8H2,1H3;4-8,11H,3H2,1-2H3
InChIKeyGYKMPAXWASTAME-UHFFFAOYSA-N
XLogP18.85
TPSA235.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.58
LogP ≤ 518.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-(4-hexoxyphenyl)propyl]phenol
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CID 165052058
4-[(4-octoxyphenyl)methoxy]benzoic acid
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4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
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4-octadecoxyphenol
CID 22179059
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CID 66671223
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
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CID 68744350
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid?
The IUPAC name of 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid (CID 158403719) is 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid.
What is the SMILES notation for 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid?
The canonical SMILES for 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid is CCC(C)c1ccc(O)cc1.CCCCCCCCCCOc1ccc(C(=O)O)cc1.CCCCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(O)cc1.CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid?
The InChIKey is GYKMPAXWASTAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C14H20O3.C11H14O3.C10H12O3.C10H14O2.C10H14O/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19;1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-2-3-8-12-10-6-4-9(11)5-7-10;1-3-8(2)9-4-6-10(11)7-5-9/h10-13H,2-9,14H2,1H3,(H,18,19);7-10H,2-6,11H2,1H3,(H,15,16);4-7H,2-3,8H2,1H3,(H,12,13);3-6H,2,7H2,1H3,(H,11,12);4-7,11H,2-3,8H2,1H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid?
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid has a molecular weight of 1205.58 g/mol, XLogP of 18.85, 34 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid is sourced from PubChem (CID 158403719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).