4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate

C16H22O3 — CID 178022238

IUPAC4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
SMILESC=C(c1ccc(C(=O)OCCCCO)cc1)C(C)C
InChIInChI=1S/C16H22O3/c1-12(2)13(3)14-6-8-15(9-7-14)16(18)19-11-5-4-10-17/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyLZKAYSVLEKANGW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.29
Rot. Bonds7

About 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate

4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate (PubChem CID 178022238) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
PubChem CID178022238
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
SMILESC=C(c1ccc(C(=O)OCCCCO)cc1)C(C)C
InChIInChI=1S/C16H22O3/c1-12(2)13(3)14-6-8-15(9-7-14)16(18)19-11-5-4-10-17/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyLZKAYSVLEKANGW-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.29
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

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
CID 171581163
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate?
The IUPAC name of 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate (CID 178022238) is 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate.
What is the SMILES notation for 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate?
The canonical SMILES for 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate is C=C(c1ccc(C(=O)OCCCCO)cc1)C(C)C.
What is the InChIKey of 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate?
The InChIKey is LZKAYSVLEKANGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(2)13(3)14-6-8-15(9-7-14)16(18)19-11-5-4-10-17/h6-9,12,17H,3-5,10-11H2,1-2H3.
What are the key properties of 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate?
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate is sourced from PubChem (CID 178022238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).