3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid

C26H38O7 — CID 70372070

IUPAC3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid
SMILESCCCCCC1CCC(c2ccc(C(=O)OC(CC(=O)O)C(O)C(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C26H38O7/c1-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)24(30)33-21(16-22(27)28)23(29)26(2,3)25(31)32/h12-15,17-18,21,23,29H,4-11,16H2,1-3H3,(H,27,28)(H,31,32)
InChIKeySXBGFQCBBVUBDE-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.01
Rot. Bonds12

About 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid

3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid (PubChem CID 70372070) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid
PubChem CID70372070
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid
SMILESCCCCCC1CCC(c2ccc(C(=O)OC(CC(=O)O)C(O)C(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C26H38O7/c1-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)24(30)33-21(16-22(27)28)23(29)26(2,3)25(31)32/h12-15,17-18,21,23,29H,4-11,16H2,1-3H3,(H,27,28)(H,31,32)
InChIKeySXBGFQCBBVUBDE-UHFFFAOYSA-N
XLogP5.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
CID 18641737
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid (CID 70372070) is 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid is CCCCCC1CCC(c2ccc(C(=O)OC(CC(=O)O)C(O)C(C)(C)C(=O)O)cc2)CC1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid?
The InChIKey is SXBGFQCBBVUBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O7/c1-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)24(30)33-21(16-22(27)28)23(29)26(2,3)25(31)32/h12-15,17-18,21,23,29H,4-11,16H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid?
3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid has a molecular weight of 462.58 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid is sourced from PubChem (CID 70372070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).