2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid

C18H26O4 — CID 141269945

IUPAC2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid
SMILESCC(C)(C)[C@@H]1CC[C@@](O)(c2ccc(CC(=O)O)cc2)[C@H](O)C1
InChIInChI=1S/C18H26O4/c1-17(2,3)14-8-9-18(22,15(19)11-14)13-6-4-12(5-7-13)10-16(20)21/h4-7,14-15,19,22H,8-11H2,1-3H3,(H,20,21)/t14-,15-,18-/m1/s1
InChIKeyNPGJZCUHFCVUDW-IIDMSEBBSA-N
MW306.40 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid

2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid (PubChem CID 141269945) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid
PubChem CID141269945
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid
SMILESCC(C)(C)[C@@H]1CC[C@@](O)(c2ccc(CC(=O)O)cc2)[C@H](O)C1
InChIInChI=1S/C18H26O4/c1-17(2,3)14-8-9-18(22,15(19)11-14)13-6-4-12(5-7-13)10-16(20)21/h4-7,14-15,19,22H,8-11H2,1-3H3,(H,20,21)/t14-,15-,18-/m1/s1
InChIKeyNPGJZCUHFCVUDW-IIDMSEBBSA-N
XLogP2.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
CID 101134150
4-tert-butyl-2-methoxy-1-phenylcyclohexan-1-ol
CID 53463289
1-(4-tert-butylcyclohexyl)-2-(4-methylphenyl)ethanone
CID 63527515
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]acetic acid
CID 118699967
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
2-[4-[cyclohexanecarbonyl(methyl)amino]phenyl]acetic acid
CID 28759748
4-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65147785
2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
CID 54162157
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid (CID 141269945) is 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid is CC(C)(C)[C@@H]1CC[C@@](O)(c2ccc(CC(=O)O)cc2)[C@H](O)C1.
What is the InChIKey of 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid?
The InChIKey is NPGJZCUHFCVUDW-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2,3)14-8-9-18(22,15(19)11-14)13-6-4-12(5-7-13)10-16(20)21/h4-7,14-15,19,22H,8-11H2,1-3H3,(H,20,21)/t14-,15-,18-/m1/s1.
What are the key properties of 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid?
2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid has a molecular weight of 306.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid is sourced from PubChem (CID 141269945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).