methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate

C23H32O3 — CID 167220602

IUPACmethyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@H](CC(=O)OC)c1ccc(OC/C=C(\C)CCCC(C)C)cc1
InChIInChI=1S/C23H32O3/c1-6-8-21(17-23(24)25-5)20-11-13-22(14-12-20)26-16-15-19(4)10-7-9-18(2)3/h11-15,18,21H,7,9-10,16-17H2,1-5H3/b19-15+/t21-/m1/s1
InChIKeyNURDDUMNRNYJNY-JENJNIGESA-N
MW356.51 g/mol
LogP5.51
Rot. Bonds10

About methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate

methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate (PubChem CID 167220602) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
PubChem CID167220602
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@H](CC(=O)OC)c1ccc(OC/C=C(\C)CCCC(C)C)cc1
InChIInChI=1S/C23H32O3/c1-6-8-21(17-23(24)25-5)20-11-13-22(14-12-20)26-16-15-19(4)10-7-9-18(2)3/h11-15,18,21H,7,9-10,16-17H2,1-5H3/b19-15+/t21-/m1/s1
InChIKeyNURDDUMNRNYJNY-JENJNIGESA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740179
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
methyl 3-[4-(3-ethyl-4-methylpentyl)phenyl]hex-4-ynoate
CID 167220613
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
CID 139304836
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 (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate?
The IUPAC name of methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate (CID 167220602) is methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate?
The canonical SMILES for methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate is CC#C[C@H](CC(=O)OC)c1ccc(OC/C=C(\C)CCCC(C)C)cc1.
What is the InChIKey of methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate?
The InChIKey is NURDDUMNRNYJNY-JENJNIGESA-N. The full InChI is InChI=1S/C23H32O3/c1-6-8-21(17-23(24)25-5)20-11-13-22(14-12-20)26-16-15-19(4)10-7-9-18(2)3/h11-15,18,21H,7,9-10,16-17H2,1-5H3/b19-15+/t21-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate?
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate has a molecular weight of 356.51 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 167220602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).