4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate

C18H28O4 — CID 23522371

IUPAC4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCCCO)c1ccc(OC)cc1
InChIInChI=1S/C18H28O4/c1-4-15(16-7-9-17(21-3)10-8-16)13-14(2)18(20)22-12-6-5-11-19/h7-10,14-15,19H,4-6,11-13H2,1-3H3
InChIKeyUZZYFDQQDCBGRN-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.53
Rot. Bonds10

About 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate

4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate (PubChem CID 23522371) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate
PubChem CID23522371
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCCCO)c1ccc(OC)cc1
InChIInChI=1S/C18H28O4/c1-4-15(16-7-9-17(21-3)10-8-16)13-14(2)18(20)22-12-6-5-11-19/h7-10,14-15,19H,4-6,11-13H2,1-3H3
InChIKeyUZZYFDQQDCBGRN-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methyl-4-naphthalen-2-ylhexanoate
CID 162466314
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
(2S)-2-(4-methoxyphenyl)butan-1-amine
CID 15215732
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane
CID 142449144
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate?
The IUPAC name of 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate (CID 23522371) is 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate.
What is the SMILES notation for 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate?
The canonical SMILES for 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate is CCC(CC(C)C(=O)OCCCCO)c1ccc(OC)cc1.
What is the InChIKey of 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate?
The InChIKey is UZZYFDQQDCBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-15(16-7-9-17(21-3)10-8-16)13-14(2)18(20)22-12-6-5-11-19/h7-10,14-15,19H,4-6,11-13H2,1-3H3.
What are the key properties of 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate?
4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate has a molecular weight of 308.42 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate is sourced from PubChem (CID 23522371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).