4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene

C17H24O2 — CID 83938504

IUPAC4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
SMILESCCC#CCC(C)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C17H24O2/c1-5-7-8-9-14(3)15-10-11-16(19-12-6-2)17(13-15)18-4/h10-11,13-14H,5-6,9,12H2,1-4H3
InChIKeyCLJMILCANHDPBI-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds6

About 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene

4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene (PubChem CID 83938504) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene.

Molecular Properties

Compound Name4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
PubChem CID83938504
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
SMILESCCC#CCC(C)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C17H24O2/c1-5-7-8-9-14(3)15-10-11-16(19-12-6-2)17(13-15)18-4/h10-11,13-14H,5-6,9,12H2,1-4H3
InChIKeyCLJMILCANHDPBI-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
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

5-(3-methoxy-4-propoxyphenyl)hexan-2-amine
CID 83938489
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-[2-(3-methoxy-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83938445
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
2-(3-methoxy-4-propoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 84816623
5-amino-2-(3-methoxy-4-propoxyphenyl)octan-4-ol
CID 83938537
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416

Frequently Asked Questions

What is the IUPAC name of 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene?
The IUPAC name of 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene (CID 83938504) is 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene.
What is the SMILES notation for 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene?
The canonical SMILES for 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene is CCC#CCC(C)c1ccc(OCCC)c(OC)c1.
What is the InChIKey of 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene?
The InChIKey is CLJMILCANHDPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-7-8-9-14(3)15-10-11-16(19-12-6-2)17(13-15)18-4/h10-11,13-14H,5-6,9,12H2,1-4H3.
What are the key properties of 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene?
4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene has a molecular weight of 260.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene is sourced from PubChem (CID 83938504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).