(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid

C18H24O3 — CID 138740273

IUPAC(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C18H24O3/c1-5-6-15(13-17(19)20)14-7-9-16(10-8-14)21-12-11-18(2,3)4/h7-10,15H,11-13H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyGJWHWMYBIBOLCQ-HNNXBMFYSA-N
MW288.39 g/mol
LogP4.08
Rot. Bonds6

About (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid

(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid (PubChem CID 138740273) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
PubChem CID138740273
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C18H24O3/c1-5-6-15(13-17(19)20)14-7-9-16(10-8-14)21-12-11-18(2,3)4/h7-10,15H,11-13H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyGJWHWMYBIBOLCQ-HNNXBMFYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.08
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

methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
(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-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
(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
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
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid (CID 138740273) is (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCCC(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid?
The InChIKey is GJWHWMYBIBOLCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24O3/c1-5-6-15(13-17(19)20)14-7-9-16(10-8-14)21-12-11-18(2,3)4/h7-10,15H,11-13H2,1-4H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid?
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid has a molecular weight of 288.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid is sourced from PubChem (CID 138740273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).