(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid

C19H26O5 — CID 163632477

IUPAC(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCC(C)(C)c1cc(O)cc(OC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C19H26O5/c1-4-5-6-7-10-19(2,3)14-11-15(20)13-16(12-14)24-18(23)9-8-17(21)22/h8-9,11-13,20H,4-7,10H2,1-3H3,(H,21,22)/b9-8+
InChIKeyHXIKPOXRKXELRK-CMDGGOBGSA-N
MW334.41 g/mol
LogP4.19
Rot. Bonds9

About (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid

(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid (PubChem CID 163632477) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
PubChem CID163632477
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCC(C)(C)c1cc(O)cc(OC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C19H26O5/c1-4-5-6-7-10-19(2,3)14-11-15(20)13-16(12-14)24-18(23)9-8-17(21)22/h8-9,11-13,20H,4-7,10H2,1-3H3,(H,21,22)/b9-8+
InChIKeyHXIKPOXRKXELRK-CMDGGOBGSA-N
XLogP4.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 173459983
4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 91330382
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
N-(2-hydroxyethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42626166
N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42625284
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
CID 56925871
4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid
CID 68980755
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
but-2-enedioic acid;undecane
CID 157202832

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid (CID 163632477) is (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid is CCCCCCC(C)(C)c1cc(O)cc(OC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The InChIKey is HXIKPOXRKXELRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-5-6-7-10-19(2,3)14-11-15(20)13-16(12-14)24-18(23)9-8-17(21)22/h8-9,11-13,20H,4-7,10H2,1-3H3,(H,21,22)/b9-8+.
What are the key properties of (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 334.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163632477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).