(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid

C17H24O3 — CID 144989112

IUPAC(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C)CC(C)(C)Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-16(2,3)12-17(4,5)20-14-9-6-13(7-10-14)8-11-15(18)19/h6-11H,12H2,1-5H3,(H,18,19)/b11-8+
InChIKeyCYFZNTPSAQLGJI-DHZHZOJOSA-N
MW276.38 g/mol
LogP4.38
Rot. Bonds5

About (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid

(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid (PubChem CID 144989112) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
PubChem CID144989112
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C)CC(C)(C)Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-16(2,3)12-17(4,5)20-14-9-6-13(7-10-14)8-11-15(18)19/h6-11H,12H2,1-5H3,(H,18,19)/b11-8+
InChIKeyCYFZNTPSAQLGJI-DHZHZOJOSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.38
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

(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
CID 67256167
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
phosphoric acid;2,4,4-trimethylpentan-2-yloxybenzene
CID 156565005

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid (CID 144989112) is (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid is CC(C)(C)CC(C)(C)Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is CYFZNTPSAQLGJI-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,3)12-17(4,5)20-14-9-6-13(7-10-14)8-11-15(18)19/h6-11H,12H2,1-5H3,(H,18,19)/b11-8+.
What are the key properties of (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 144989112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).