(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid

C17H22O3 — CID 138740408

IUPAC(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC(CC)CC)cc1
InChIInChI=1S/C17H22O3/c1-4-7-14(12-17(18)19)13-8-10-16(11-9-13)20-15(5-2)6-3/h8-11,14-15H,5-6,12H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyAAPQETYMYNEZPP-AWEZNQCLSA-N
MW274.36 g/mol
LogP3.84
Rot. Bonds7

About (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid

(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid (PubChem CID 138740408) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
PubChem CID138740408
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OC(CC)CC)cc1
InChIInChI=1S/C17H22O3/c1-4-7-14(12-17(18)19)13-8-10-16(11-9-13)20-15(5-2)6-3/h8-11,14-15H,5-6,12H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyAAPQETYMYNEZPP-AWEZNQCLSA-N
XLogP3.84
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 ≤ 53.84
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-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504
(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
3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 56592352
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid?
The IUPAC name of (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid (CID 138740408) is (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid?
The canonical SMILES for (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OC(CC)CC)cc1.
What is the InChIKey of (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid?
The InChIKey is AAPQETYMYNEZPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-7-14(12-17(18)19)13-8-10-16(11-9-13)20-15(5-2)6-3/h8-11,14-15H,5-6,12H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid?
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid is sourced from PubChem (CID 138740408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).