(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid

C17H22O3 — CID 138740381

IUPAC(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC[C@@H](C)CC)cc1
InChIInChI=1S/C17H22O3/c1-4-6-15(11-17(18)19)14-7-9-16(10-8-14)20-12-13(3)5-2/h7-10,13,15H,5,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyUFMGOUZXQZMUPN-ZFWWWQNUSA-N
MW274.36 g/mol
LogP3.69
Rot. Bonds7

About (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid (PubChem CID 138740381) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
PubChem CID138740381
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC[C@@H](C)CC)cc1
InChIInChI=1S/C17H22O3/c1-4-6-15(11-17(18)19)14-7-9-16(10-8-14)20-12-13(3)5-2/h7-10,13,15H,5,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyUFMGOUZXQZMUPN-ZFWWWQNUSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
CID 139304836
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid
CID 143797209
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid (CID 138740381) is (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OC[C@@H](C)CC)cc1.
What is the InChIKey of (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid?
The InChIKey is UFMGOUZXQZMUPN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-6-15(11-17(18)19)14-7-9-16(10-8-14)20-12-13(3)5-2/h7-10,13,15H,5,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 138740381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).