(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H32O3 — CID 56601715

IUPAC(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32O3/c1-16-15-18-9-7-8-10-19(18)21(17-11-13-25(5,6)14-12-17)20(16)22(23(26)27)28-24(2,3)4/h7-11,15,22H,12-14H2,1-6H3,(H,26,27)/t22-/m0/s1
InChIKeyXCEJKCWBEOKYQM-QFIPXVFZSA-N
MW380.53 g/mol
LogP6.68
Rot. Bonds4

About (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56601715) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56601715
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32O3/c1-16-15-18-9-7-8-10-19(18)21(17-11-13-25(5,6)14-12-17)20(16)22(23(26)27)28-24(2,3)4/h7-11,15,22H,12-14H2,1-6H3,(H,26,27)/t22-/m0/s1
InChIKeyXCEJKCWBEOKYQM-QFIPXVFZSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-spiro[2.5]oct-6-en-6-ylnaphthalen-2-yl)acetic acid
CID 56601716
(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147922499
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 121367311
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
CID 56601913
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578924
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70874588
(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129163445
2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404970
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578925
2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 154040236
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 121364340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56601715) is (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2ccccc2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XCEJKCWBEOKYQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32O3/c1-16-15-18-9-7-8-10-19(18)21(17-11-13-25(5,6)14-12-17)20(16)22(23(26)27)28-24(2,3)4/h7-11,15,22H,12-14H2,1-6H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 380.53 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56601715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).