(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid

C18H22O3 — CID 138740167

IUPAC(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC(C)=C(C)C)cc1
InChIInChI=1S/C18H22O3/c1-5-6-16(11-18(19)20)15-7-9-17(10-8-15)21-12-14(4)13(2)3/h7-10,16H,11-12H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyPZCCCBKQGSMWLD-INIZCTEOSA-N
MW286.37 g/mol
LogP4.00
Rot. Bonds6

About (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid

(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid (PubChem CID 138740167) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid
PubChem CID138740167
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCC(C)=C(C)C)cc1
InChIInChI=1S/C18H22O3/c1-5-6-16(11-18(19)20)15-7-9-17(10-8-15)21-12-14(4)13(2)3/h7-10,16H,11-12H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyPZCCCBKQGSMWLD-INIZCTEOSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid (CID 138740167) is (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCC(C)=C(C)C)cc1.
What is the InChIKey of (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid?
The InChIKey is PZCCCBKQGSMWLD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-6-16(11-18(19)20)15-7-9-17(10-8-15)21-12-14(4)13(2)3/h7-10,16H,11-12H2,1-4H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid?
(3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2,3-dimethylbut-2-enoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 138740167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).