methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate

C27H36O7 — CID 157153796

IUPACmethanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
SMILESCO.COC(=O)Cc1cccc(C#CCCO)c1.COC(=O)Cc1cccc(CCCCO)c1
InChIInChI=1S/C13H18O3.C13H14O3.CH4O/c2*1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14;1-2/h4,6-7,9,14H,2-3,5,8,10H2,1H3;4,6-7,9,14H,3,8,10H2,1H3;2H,1H3
InChIKeyALOLZQGSAJBEJN-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.46
Rot. Bonds9

About methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate

methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate (PubChem CID 157153796) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate.

Molecular Properties

Compound Namemethanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
PubChem CID157153796
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namemethanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
SMILESCO.COC(=O)Cc1cccc(C#CCCO)c1.COC(=O)Cc1cccc(CCCCO)c1
InChIInChI=1S/C13H18O3.C13H14O3.CH4O/c2*1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14;1-2/h4,6-7,9,14H,2-3,5,8,10H2,1H3;4,6-7,9,14H,3,8,10H2,1H3;2H,1H3
InChIKeyALOLZQGSAJBEJN-UHFFFAOYSA-N
XLogP2.46
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
CID 160707879
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate
CID 68944423
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
1-butyl-3-pent-1-ynylbenzene
CID 145057791
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
CID 103021873
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate?
The IUPAC name of methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate (CID 157153796) is methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate.
What is the SMILES notation for methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate?
The canonical SMILES for methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate is CO.COC(=O)Cc1cccc(C#CCCO)c1.COC(=O)Cc1cccc(CCCCO)c1.
What is the InChIKey of methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate?
The InChIKey is ALOLZQGSAJBEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C13H14O3.CH4O/c2*1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14;1-2/h4,6-7,9,14H,2-3,5,8,10H2,1H3;4,6-7,9,14H,3,8,10H2,1H3;2H,1H3.
What are the key properties of methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate?
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate has a molecular weight of 472.58 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate is sourced from PubChem (CID 157153796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).