2-methyl-6-phenylmethoxyhex-2-enoic acid

C14H18O3 — CID 66912433

IUPAC2-methyl-6-phenylmethoxyhex-2-enoic acid
SMILESCC(=CCCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-12(14(15)16)7-5-6-10-17-11-13-8-3-2-4-9-13/h2-4,7-9H,5-6,10-11H2,1H3,(H,15,16)
InChIKeyHXRRFFCSJZBFBE-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.01
Rot. Bonds7

About 2-methyl-6-phenylmethoxyhex-2-enoic acid

2-methyl-6-phenylmethoxyhex-2-enoic acid (PubChem CID 66912433) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-6-phenylmethoxyhex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-phenylmethoxyhex-2-enoic acid
PubChem CID66912433
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methyl-6-phenylmethoxyhex-2-enoic acid
SMILESCC(=CCCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-12(14(15)16)7-5-6-10-17-11-13-8-3-2-4-9-13/h2-4,7-9H,5-6,10-11H2,1H3,(H,15,16)
InChIKeyHXRRFFCSJZBFBE-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.01
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

(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
acetic acid;butoxymethylbenzene
CID 139463153
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
CID 90826355
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
CID 102080513
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenylmethoxyhex-2-enoic acid?
The IUPAC name of 2-methyl-6-phenylmethoxyhex-2-enoic acid (CID 66912433) is 2-methyl-6-phenylmethoxyhex-2-enoic acid.
What is the SMILES notation for 2-methyl-6-phenylmethoxyhex-2-enoic acid?
The canonical SMILES for 2-methyl-6-phenylmethoxyhex-2-enoic acid is CC(=CCCCOCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-6-phenylmethoxyhex-2-enoic acid?
The InChIKey is HXRRFFCSJZBFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-12(14(15)16)7-5-6-10-17-11-13-8-3-2-4-9-13/h2-4,7-9H,5-6,10-11H2,1H3,(H,15,16).
What are the key properties of 2-methyl-6-phenylmethoxyhex-2-enoic acid?
2-methyl-6-phenylmethoxyhex-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenylmethoxyhex-2-enoic acid is sourced from PubChem (CID 66912433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).