2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid

C16H22O4 — CID 91256129

IUPAC2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
SMILESCCCCC(C)(OC=C(C)C(=O)O)Oc1ccccc1
InChIInChI=1S/C16H22O4/c1-4-5-11-16(3,19-12-13(2)15(17)18)20-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,17,18)
InChIKeySMXIAQWEISFLMF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.98
Rot. Bonds8

About 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid

2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid (PubChem CID 91256129) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
PubChem CID91256129
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
SMILESCCCCC(C)(OC=C(C)C(=O)O)Oc1ccccc1
InChIInChI=1S/C16H22O4/c1-4-5-11-16(3,19-12-13(2)15(17)18)20-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,17,18)
InChIKeySMXIAQWEISFLMF-UHFFFAOYSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173064380
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2-pentyl-2-phenoxyheptanoic acid
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1,1-diethoxy-2-methyl-2-phenoxyhexan-1-ol
CID 163973331
[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene
CID 175210947
4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid
CID 118325726
acetic acid;butoxybenzene
CID 162338086
3-butyl-3-phenylheptan-2-one
CID 11776692
1,1-diphenoxydecoxybenzene
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CID 67855209

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid (CID 91256129) is 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid is CCCCC(C)(OC=C(C)C(=O)O)Oc1ccccc1.
What is the InChIKey of 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid?
The InChIKey is SMXIAQWEISFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-11-16(3,19-12-13(2)15(17)18)20-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid?
2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid is sourced from PubChem (CID 91256129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).