1,2,4-trimethyl-3-pent-4-ynoxybenzene

C14H18O — CID 82363090

IUPAC1,2,4-trimethyl-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C14H18O/c1-5-6-7-10-15-14-12(3)9-8-11(2)13(14)4/h1,8-9H,6-7,10H2,2-4H3
InChIKeyPMTAKCXCMCZTCQ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.40
Rot. Bonds4

About 1,2,4-trimethyl-3-pent-4-ynoxybenzene

1,2,4-trimethyl-3-pent-4-ynoxybenzene (PubChem CID 82363090) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1,2,4-trimethyl-3-pent-4-ynoxybenzene.

Molecular Properties

Compound Name1,2,4-trimethyl-3-pent-4-ynoxybenzene
PubChem CID82363090
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1,2,4-trimethyl-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C14H18O/c1-5-6-7-10-15-14-12(3)9-8-11(2)13(14)4/h1,8-9H,6-7,10H2,2-4H3
InChIKeyPMTAKCXCMCZTCQ-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772
2-(3-azidopropoxy)-1,3,4-trimethylbenzene
CID 61396646
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
CID 2262500
1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
CID 125464384
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
2-(fluoromethoxy)-1,3,4-trimethylbenzene
CID 89340105
N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
CID 2866081
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-3-pent-4-ynoxybenzene?
The IUPAC name of 1,2,4-trimethyl-3-pent-4-ynoxybenzene (CID 82363090) is 1,2,4-trimethyl-3-pent-4-ynoxybenzene.
What is the SMILES notation for 1,2,4-trimethyl-3-pent-4-ynoxybenzene?
The canonical SMILES for 1,2,4-trimethyl-3-pent-4-ynoxybenzene is C#CCCCOc1c(C)ccc(C)c1C.
What is the InChIKey of 1,2,4-trimethyl-3-pent-4-ynoxybenzene?
The InChIKey is PMTAKCXCMCZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-5-6-7-10-15-14-12(3)9-8-11(2)13(14)4/h1,8-9H,6-7,10H2,2-4H3.
What are the key properties of 1,2,4-trimethyl-3-pent-4-ynoxybenzene?
1,2,4-trimethyl-3-pent-4-ynoxybenzene has a molecular weight of 202.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-3-pent-4-ynoxybenzene is sourced from PubChem (CID 82363090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).