1,3-bis(hex-3-ynoxy)benzene

C18H22O2 — CID 91430749

IUPAC1,3-bis(hex-3-ynoxy)benzene
SMILESCCC#CCCOc1cccc(OCCC#CCC)c1
InChIInChI=1S/C18H22O2/c1-3-5-7-9-14-19-17-12-11-13-18(16-17)20-15-10-8-6-4-2/h11-13,16H,3-4,9-10,14-15H2,1-2H3
InChIKeyHAGRPRXHCFTBCH-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.05
Rot. Bonds6

About 1,3-bis(hex-3-ynoxy)benzene

1,3-bis(hex-3-ynoxy)benzene (PubChem CID 91430749) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1,3-bis(hex-3-ynoxy)benzene.

Molecular Properties

Compound Name1,3-bis(hex-3-ynoxy)benzene
PubChem CID91430749
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name1,3-bis(hex-3-ynoxy)benzene
SMILESCCC#CCCOc1cccc(OCCC#CCC)c1
InChIInChI=1S/C18H22O2/c1-3-5-7-9-14-19-17-12-11-13-18(16-17)20-15-10-8-6-4-2/h11-13,16H,3-4,9-10,14-15H2,1-2H3
InChIKeyHAGRPRXHCFTBCH-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-hept-3-ynoxyphenyl)methanamine
CID 68777046
1,3-dihexadecoxybenzene
CID 12686834
3-pent-3-ynoxybenzonitrile
CID 104743889
3-pent-2-ynoxyaniline
CID 45091199
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
2-ethyl-1-hex-3-ynyl-4-propoxybenzene
CID 83941846
(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
1-(3-pent-3-ynoxyphenyl)propan-2-amine
CID 104807762
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(5-chloropentoxy)-3-ethoxybenzene
CID 62338455

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hex-3-ynoxy)benzene?
The IUPAC name of 1,3-bis(hex-3-ynoxy)benzene (CID 91430749) is 1,3-bis(hex-3-ynoxy)benzene.
What is the SMILES notation for 1,3-bis(hex-3-ynoxy)benzene?
The canonical SMILES for 1,3-bis(hex-3-ynoxy)benzene is CCC#CCCOc1cccc(OCCC#CCC)c1.
What is the InChIKey of 1,3-bis(hex-3-ynoxy)benzene?
The InChIKey is HAGRPRXHCFTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-3-5-7-9-14-19-17-12-11-13-18(16-17)20-15-10-8-6-4-2/h11-13,16H,3-4,9-10,14-15H2,1-2H3.
What are the key properties of 1,3-bis(hex-3-ynoxy)benzene?
1,3-bis(hex-3-ynoxy)benzene has a molecular weight of 270.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hex-3-ynoxy)benzene is sourced from PubChem (CID 91430749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).