methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate

C19H26O3 — CID 138740324

IUPACmethyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C19H26O3/c1-6-7-16(14-18(20)21-5)15-8-10-17(11-9-15)22-13-12-19(2,3)4/h8-11,16H,12-14H2,1-5H3
InChIKeyNRNITVSZEODQMZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.17
Rot. Bonds6

About methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate

methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate (PubChem CID 138740324) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
PubChem CID138740324
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C19H26O3/c1-6-7-16(14-18(20)21-5)15-8-10-17(11-9-15)22-13-12-19(2,3)4/h8-11,16H,12-14H2,1-5H3
InChIKeyNRNITVSZEODQMZ-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate
CID 139304271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate?
The IUPAC name of methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate (CID 138740324) is methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate?
The canonical SMILES for methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCCC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate?
The InChIKey is NRNITVSZEODQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-7-16(14-18(20)21-5)15-8-10-17(11-9-15)22-13-12-19(2,3)4/h8-11,16H,12-14H2,1-5H3.
What are the key properties of methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate?
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate has a molecular weight of 302.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate is sourced from PubChem (CID 138740324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).