(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid

C17H22O3 — CID 82929173

IUPAC(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C17H22O3/c1-13-8-10-16(14(12-13)9-11-17(18)19)20-15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,18,19)/b11-9+
InChIKeyLFFUJQQAHSPENW-PKNBQFBNSA-N
MW274.36 g/mol
LogP4.19
Rot. Bonds4

About (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid

(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid (PubChem CID 82929173) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
PubChem CID82929173
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C17H22O3/c1-13-8-10-16(14(12-13)9-11-17(18)19)20-15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,18,19)/b11-9+
InChIKeyLFFUJQQAHSPENW-PKNBQFBNSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 82929379
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid (CID 82929173) is (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid is Cc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid?
The InChIKey is LFFUJQQAHSPENW-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-8-10-16(14(12-13)9-11-17(18)19)20-15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,18,19)/b11-9+.
What are the key properties of (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid?
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82929173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).