2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid

C21H24O3 — CID 66823070

IUPAC2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
SMILESC=C(CCCOc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O3/c1-16(20(22)23)8-7-15-24-19-13-11-18(12-14-19)21(2,3)17-9-5-4-6-10-17/h4-6,9-14H,1,7-8,15H2,2-3H3,(H,22,23)
InChIKeyOHISZRRTDAPEPM-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.81
Rot. Bonds8

About 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid

2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid (PubChem CID 66823070) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
PubChem CID66823070
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
SMILESC=C(CCCOc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O3/c1-16(20(22)23)8-7-15-24-19-13-11-18(12-14-19)21(2,3)17-9-5-4-6-10-17/h4-6,9-14H,1,7-8,15H2,2-3H3,(H,22,23)
InChIKeyOHISZRRTDAPEPM-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682
2-methylidene-9-phenoxynonanoic acid
CID 57103859
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
1-(2-methylprop-2-enoxy)-4-(2-phenylpropan-2-yl)benzene
CID 139631745
2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
CID 142743805
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
4,4-bis[4-(2-hydroxyethoxy)phenyl]-2-methylidenepentanoic acid
CID 19746566
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
CID 2581421

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid?
The IUPAC name of 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid (CID 66823070) is 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid?
The canonical SMILES for 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid is C=C(CCCOc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid?
The InChIKey is OHISZRRTDAPEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-16(20(22)23)8-7-15-24-19-13-11-18(12-14-19)21(2,3)17-9-5-4-6-10-17/h4-6,9-14H,1,7-8,15H2,2-3H3,(H,22,23).
What are the key properties of 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid?
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 66823070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).