methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate

C18H22O3 — CID 138740484

IUPACmethyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
SMILESC=CCCCOc1ccc([C@@H](C#CC)CC(=O)OC)cc1
InChIInChI=1S/C18H22O3/c1-4-6-7-13-21-17-11-9-15(10-12-17)16(8-5-2)14-18(19)20-3/h4,9-12,16H,1,6-7,13-14H2,2-3H3/t16-/m0/s1
InChIKeyACNRPGVWUIKNAN-INIZCTEOSA-N
MW286.37 g/mol
LogP3.70
Rot. Bonds8

About methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate

methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate (PubChem CID 138740484) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
PubChem CID138740484
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
SMILESC=CCCCOc1ccc([C@@H](C#CC)CC(=O)OC)cc1
InChIInChI=1S/C18H22O3/c1-4-6-7-13-21-17-11-9-15(10-12-17)16(8-5-2)14-18(19)20-3/h4,9-12,16H,1,6-7,13-14H2,2-3H3/t16-/m0/s1
InChIKeyACNRPGVWUIKNAN-INIZCTEOSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
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
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602
1-pent-4-enoxy-4-propan-2-ylbenzene
CID 64764392
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(1S)-1-(4-pent-4-enoxyphenyl)propan-1-amine
CID 78967480
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate?
The IUPAC name of methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate (CID 138740484) is methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate.
What is the SMILES notation for methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate?
The canonical SMILES for methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate is C=CCCCOc1ccc([C@@H](C#CC)CC(=O)OC)cc1.
What is the InChIKey of methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate?
The InChIKey is ACNRPGVWUIKNAN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-6-7-13-21-17-11-9-15(10-12-17)16(8-5-2)14-18(19)20-3/h4,9-12,16H,1,6-7,13-14H2,2-3H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate?
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate has a molecular weight of 286.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate is sourced from PubChem (CID 138740484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).