methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate

C21H30O2 — CID 167220613

IUPACmethyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(CCC(CC)C(C)C)cc1
InChIInChI=1S/C21H30O2/c1-6-8-20(15-21(22)23-5)19-13-10-17(11-14-19)9-12-18(7-2)16(3)4/h10-11,13-14,16,18,20H,7,9,12,15H2,1-5H3
InChIKeySZMBKQQGLLJWRB-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.97
Rot. Bonds8

About methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate

methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate (PubChem CID 167220613) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate
PubChem CID167220613
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namemethyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(CCC(CC)C(C)C)cc1
InChIInChI=1S/C21H30O2/c1-6-8-20(15-21(22)23-5)19-13-10-17(11-14-19)9-12-18(7-2)16(3)4/h10-11,13-14,16,18,20H,7,9,12,15H2,1-5H3
InChIKeySZMBKQQGLLJWRB-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
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-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
CID 68675542
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate?
The IUPAC name of methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate (CID 167220613) is methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate?
The canonical SMILES for methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(CCC(CC)C(C)C)cc1.
What is the InChIKey of methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate?
The InChIKey is SZMBKQQGLLJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-8-20(15-21(22)23-5)19-13-10-17(11-14-19)9-12-18(7-2)16(3)4/h10-11,13-14,16,18,20H,7,9,12,15H2,1-5H3.
What are the key properties of methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate?
methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate has a molecular weight of 314.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate is sourced from PubChem (CID 167220613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).