4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid

C34H38O5 — CID 23297278

IUPAC4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid
SMILESCCCCCCCCCC(=O)c1ccc2c(c1)CCC(C(=O)Oc1ccc(-c3ccc(C(=O)O)cc3)cc1)C2
InChIInChI=1S/C34H38O5/c1-2-3-4-5-6-7-8-9-32(35)29-16-14-28-23-30(17-15-27(28)22-29)34(38)39-31-20-18-25(19-21-31)24-10-12-26(13-11-24)33(36)37/h10-14,16,18-22,30H,2-9,15,17,23H2,1H3,(H,36,37)
InChIKeyYCMIYYJWQVCTNU-UHFFFAOYSA-N
MW526.67 g/mol
LogP8.09
Rot. Bonds13

About 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid

4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid (PubChem CID 23297278) has the molecular formula C34H38O5 and a molecular weight of 526.67 g/mol. Its IUPAC name is 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid
PubChem CID23297278
Molecular FormulaC34H38O5
Molecular Weight526.67 g/mol
Exact Mass526.27
IUPAC Name4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid
SMILESCCCCCCCCCC(=O)c1ccc2c(c1)CCC(C(=O)Oc1ccc(-c3ccc(C(=O)O)cc3)cc1)C2
InChIInChI=1S/C34H38O5/c1-2-3-4-5-6-7-8-9-32(35)29-16-14-28-23-30(17-15-27(28)22-29)34(38)39-31-20-18-25(19-21-31)24-10-12-26(13-11-24)33(36)37/h10-14,16,18-22,30H,2-9,15,17,23H2,1H3,(H,36,37)
InChIKeyYCMIYYJWQVCTNU-UHFFFAOYSA-N
XLogP8.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
[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
6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
(4-prop-2-enoylphenyl) 6-propoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 59695922
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid (CID 23297278) is 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid is CCCCCCCCCC(=O)c1ccc2c(c1)CCC(C(=O)Oc1ccc(-c3ccc(C(=O)O)cc3)cc1)C2.
What is the InChIKey of 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid?
The InChIKey is YCMIYYJWQVCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O5/c1-2-3-4-5-6-7-8-9-32(35)29-16-14-28-23-30(17-15-27(28)22-29)34(38)39-31-20-18-25(19-21-31)24-10-12-26(13-11-24)33(36)37/h10-14,16,18-22,30H,2-9,15,17,23H2,1H3,(H,36,37).
What are the key properties of 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid?
4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid has a molecular weight of 526.67 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-decanoyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl)oxyphenyl]benzoic acid is sourced from PubChem (CID 23297278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).