(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol

C14H18O2 — CID 101224445

IUPAC(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
SMILESCCCCC#C[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11,14-15H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyUQBXSOHVTAQXNK-CQSZACIVSA-N
MW218.30 g/mol
LogP2.92
Rot. Bonds4

About (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol

(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol (PubChem CID 101224445) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
PubChem CID101224445
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
SMILESCCCCC#C[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11,14-15H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyUQBXSOHVTAQXNK-CQSZACIVSA-N
XLogP2.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

2-[1-(4-methoxyphenyl)hept-2-ynyl]furan
CID 102450474
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1-(4-methoxyphenyl)non-4-yn-2-ol
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(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
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(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
(1S)-1-(4-methoxyphenyl)nonan-1-ol
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ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
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4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
CID 141484902
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CID 101438208

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol?
The IUPAC name of (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol (CID 101224445) is (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol is CCCCC#C[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol?
The InChIKey is UQBXSOHVTAQXNK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11,14-15H,3-5H2,1-2H3/t14-/m1/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol?
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol is sourced from PubChem (CID 101224445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).