1-hept-1-yn-4-yl-3-methoxybenzene

C14H18O — CID 83928957

IUPAC1-hept-1-yn-4-yl-3-methoxybenzene
SMILESC#CCC(CCC)c1cccc(OC)c1
InChIInChI=1S/C14H18O/c1-4-7-12(8-5-2)13-9-6-10-14(11-13)15-3/h1,6,9-12H,5,7-8H2,2-3H3
InChIKeyVZUGGXCRTUOZQN-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.60
Rot. Bonds5

About 1-hept-1-yn-4-yl-3-methoxybenzene

1-hept-1-yn-4-yl-3-methoxybenzene (PubChem CID 83928957) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-hept-1-yn-4-yl-3-methoxybenzene.

Molecular Properties

Compound Name1-hept-1-yn-4-yl-3-methoxybenzene
PubChem CID83928957
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-hept-1-yn-4-yl-3-methoxybenzene
SMILESC#CCC(CCC)c1cccc(OC)c1
InChIInChI=1S/C14H18O/c1-4-7-12(8-5-2)13-9-6-10-14(11-13)15-3/h1,6,9-12H,5,7-8H2,2-3H3
InChIKeyVZUGGXCRTUOZQN-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)heptan-1-amine
CID 83928909
1-methoxy-3-[(Z)-non-6-en-4-yl]benzene
CID 83928970
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
CID 83941588
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
(1R,2S)-2-amino-1-(3-methoxyphenyl)pentan-1-ol;hydrochloride
CID 66812884
1-ethyl-4-[1-(3-methoxyphenyl)butyl]benzene
CID 173290685
1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381566

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-yn-4-yl-3-methoxybenzene?
The IUPAC name of 1-hept-1-yn-4-yl-3-methoxybenzene (CID 83928957) is 1-hept-1-yn-4-yl-3-methoxybenzene.
What is the SMILES notation for 1-hept-1-yn-4-yl-3-methoxybenzene?
The canonical SMILES for 1-hept-1-yn-4-yl-3-methoxybenzene is C#CCC(CCC)c1cccc(OC)c1.
What is the InChIKey of 1-hept-1-yn-4-yl-3-methoxybenzene?
The InChIKey is VZUGGXCRTUOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-7-12(8-5-2)13-9-6-10-14(11-13)15-3/h1,6,9-12H,5,7-8H2,2-3H3.
What are the key properties of 1-hept-1-yn-4-yl-3-methoxybenzene?
1-hept-1-yn-4-yl-3-methoxybenzene has a molecular weight of 202.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-yn-4-yl-3-methoxybenzene is sourced from PubChem (CID 83928957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).