[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate

C24H30O2 — CID 20500192

IUPAC[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(C)C3)cc1
InChIInChI=1S/C24H30O2/c1-3-4-5-6-7-24(25)26-23-14-12-19(13-15-23)21-11-10-20-16-18(2)8-9-22(20)17-21/h10-15,17-18H,3-9,16H2,1-2H3
InChIKeyPSNADHFHPOYUCI-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.35
Rot. Bonds7

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

[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate (PubChem CID 20500192) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate.

Molecular Properties

Compound Name[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
PubChem CID20500192
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(C)C3)cc1
InChIInChI=1S/C24H30O2/c1-3-4-5-6-7-24(25)26-23-14-12-19(13-15-23)21-11-10-20-16-18(2)8-9-22(20)17-21/h10-15,17-18H,3-9,16H2,1-2H3
InChIKeyPSNADHFHPOYUCI-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[6-(2-methylbutyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl] butanoate
CID 20500513
4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid
CID 23297278
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate?
The IUPAC name of [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate (CID 20500192) is [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate.
What is the SMILES notation for [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate?
The canonical SMILES for [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(-c2ccc3c(c2)CCC(C)C3)cc1.
What is the InChIKey of [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate?
The InChIKey is PSNADHFHPOYUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-4-5-6-7-24(25)26-23-14-12-19(13-15-23)21-11-10-20-16-18(2)8-9-22(20)17-21/h10-15,17-18H,3-9,16H2,1-2H3.
What are the key properties of [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate?
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate has a molecular weight of 350.50 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate is sourced from PubChem (CID 20500192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).