(3R)-1-phenylmethoxyhept-5-yn-3-ol

C14H18O2 — CID 142182731

IUPAC(3R)-1-phenylmethoxyhept-5-yn-3-ol
SMILESCC#CC[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1H3/t14-/m1/s1
InChIKeyJFNXAPFDWOHZRR-CQSZACIVSA-N
MW218.30 g/mol
LogP2.37
Rot. Bonds6

About (3R)-1-phenylmethoxyhept-5-yn-3-ol

(3R)-1-phenylmethoxyhept-5-yn-3-ol (PubChem CID 142182731) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R)-1-phenylmethoxyhept-5-yn-3-ol.

Molecular Properties

Compound Name(3R)-1-phenylmethoxyhept-5-yn-3-ol
PubChem CID142182731
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R)-1-phenylmethoxyhept-5-yn-3-ol
SMILESCC#CC[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1H3/t14-/m1/s1
InChIKeyJFNXAPFDWOHZRR-CQSZACIVSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.37
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

1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
6-methyl-1-phenylmethoxyhept-6-en-3-ol
CID 131052631
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140

Frequently Asked Questions

What is the IUPAC name of (3R)-1-phenylmethoxyhept-5-yn-3-ol?
The IUPAC name of (3R)-1-phenylmethoxyhept-5-yn-3-ol (CID 142182731) is (3R)-1-phenylmethoxyhept-5-yn-3-ol.
What is the SMILES notation for (3R)-1-phenylmethoxyhept-5-yn-3-ol?
The canonical SMILES for (3R)-1-phenylmethoxyhept-5-yn-3-ol is CC#CC[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of (3R)-1-phenylmethoxyhept-5-yn-3-ol?
The InChIKey is JFNXAPFDWOHZRR-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-9-14(15)10-11-16-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-phenylmethoxyhept-5-yn-3-ol?
(3R)-1-phenylmethoxyhept-5-yn-3-ol has a molecular weight of 218.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-phenylmethoxyhept-5-yn-3-ol is sourced from PubChem (CID 142182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).