4-hept-1-yn-4-yl-3-methylphenol

C14H18O — CID 83923362

IUPAC4-hept-1-yn-4-yl-3-methylphenol
SMILESC#CCC(CCC)c1ccc(O)cc1C
InChIInChI=1S/C14H18O/c1-4-6-12(7-5-2)14-9-8-13(15)10-11(14)3/h1,8-10,12,15H,5-7H2,2-3H3
InChIKeyWPMBTEAEYRVDCN-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.61
Rot. Bonds4

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

4-hept-1-yn-4-yl-3-methylphenol (PubChem CID 83923362) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-hept-1-yn-4-yl-3-methylphenol.

Molecular Properties

Compound Name4-hept-1-yn-4-yl-3-methylphenol
PubChem CID83923362
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name4-hept-1-yn-4-yl-3-methylphenol
SMILESC#CCC(CCC)c1ccc(O)cc1C
InChIInChI=1S/C14H18O/c1-4-6-12(7-5-2)14-9-8-13(15)10-11(14)3/h1,8-10,12,15H,5-7H2,2-3H3
InChIKeyWPMBTEAEYRVDCN-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
4-(1-methoxybutan-2-yl)-3-methylphenol
CID 156826769
2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
CID 83941588
4-butan-2-yl-3-methylphenol
CID 21413615
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854
3-methyl-4-(1-sulfanyltridecyl)phenol
CID 88827718
1,2-difluoro-3-hept-1-yn-4-ylbenzene
CID 83925513
3-hex-5-yn-3-ylphenol
CID 83930314
4-[(1S)-1-amino-2-methylpropyl]-3-methylphenol
CID 55254730
2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
CID 107670902

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-yn-4-yl-3-methylphenol?
The IUPAC name of 4-hept-1-yn-4-yl-3-methylphenol (CID 83923362) is 4-hept-1-yn-4-yl-3-methylphenol.
What is the SMILES notation for 4-hept-1-yn-4-yl-3-methylphenol?
The canonical SMILES for 4-hept-1-yn-4-yl-3-methylphenol is C#CCC(CCC)c1ccc(O)cc1C.
What is the InChIKey of 4-hept-1-yn-4-yl-3-methylphenol?
The InChIKey is WPMBTEAEYRVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-6-12(7-5-2)14-9-8-13(15)10-11(14)3/h1,8-10,12,15H,5-7H2,2-3H3.
What are the key properties of 4-hept-1-yn-4-yl-3-methylphenol?
4-hept-1-yn-4-yl-3-methylphenol has a molecular weight of 202.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-yn-4-yl-3-methylphenol is sourced from PubChem (CID 83923362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).