[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate

C25H32O2 — CID 20500513

IUPAC[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CC(C)CC)C3)cc1
InChIInChI=1S/C25H32O2/c1-4-6-25(26)27-24-13-11-20(12-14-24)22-10-9-21-16-19(15-18(3)5-2)7-8-23(21)17-22/h9-14,17-19H,4-8,15-16H2,1-3H3
InChIKeyVXWIHXROSAJWPC-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.60
Rot. Bonds7

About [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate

[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate (PubChem CID 20500513) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
PubChem CID20500513
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CC(C)CC)C3)cc1
InChIInChI=1S/C25H32O2/c1-4-6-25(26)27-24-13-11-20(12-14-24)22-10-9-21-16-19(15-18(3)5-2)7-8-23(21)17-22/h9-14,17-19H,4-8,15-16H2,1-3H3
InChIKeyVXWIHXROSAJWPC-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
CID 20500192
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
CID 57232993
2-but-3-enyl-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853661
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
CID 20500495
6-(1-butylcyclohexyl)-2-(2-methylbutyl)-1,2,3,4-tetrahydronaphthalene
CID 173427957
6-[4-[(E)-pent-3-enoxy]phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139852890

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate?
The IUPAC name of [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate (CID 20500513) is [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate.
What is the SMILES notation for [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate?
The canonical SMILES for [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(CC(C)CC)C3)cc1.
What is the InChIKey of [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate?
The InChIKey is VXWIHXROSAJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-4-6-25(26)27-24-13-11-20(12-14-24)22-10-9-21-16-19(15-18(3)5-2)7-8-23(21)17-22/h9-14,17-19H,4-8,15-16H2,1-3H3.
What are the key properties of [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate?
[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate has a molecular weight of 364.53 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate is sourced from PubChem (CID 20500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).