1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene

C22H24O2 — CID 139991143

IUPAC1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
SMILESC=CC(OCc1ccccc1)Oc1ccccc1C#CCCCC
InChIInChI=1S/C22H24O2/c1-3-5-6-10-15-20-16-11-12-17-21(20)24-22(4-2)23-18-19-13-8-7-9-14-19/h4,7-9,11-14,16-17,22H,2-3,5-6,18H2,1H3
InChIKeyHKLWKESTTMQBCM-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.34
Rot. Bonds8

About 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene

1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene (PubChem CID 139991143) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene.

Molecular Properties

Compound Name1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
PubChem CID139991143
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
SMILESC=CC(OCc1ccccc1)Oc1ccccc1C#CCCCC
InChIInChI=1S/C22H24O2/c1-3-5-6-10-15-20-16-11-12-17-21(20)24-22(4-2)23-18-19-13-8-7-9-14-19/h4,7-9,11-14,16-17,22H,2-3,5-6,18H2,1H3
InChIKeyHKLWKESTTMQBCM-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?
The IUPAC name of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene (CID 139991143) is 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene.
What is the SMILES notation for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?
The canonical SMILES for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene is C=CC(OCc1ccccc1)Oc1ccccc1C#CCCCC.
What is the InChIKey of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?
The InChIKey is HKLWKESTTMQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-3-5-6-10-15-20-16-11-12-17-21(20)24-22(4-2)23-18-19-13-8-7-9-14-19/h4,7-9,11-14,16-17,22H,2-3,5-6,18H2,1H3.
What are the key properties of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?
1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene has a molecular weight of 320.43 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene is sourced from PubChem (CID 139991143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).