7-methyl-9-phenylmethoxynon-4-yne-1,7-diol

C17H24O3 — CID 14544163

IUPAC7-methyl-9-phenylmethoxynon-4-yne-1,7-diol
SMILESCC(O)(CC#CCCCO)CCOCc1ccccc1
InChIInChI=1S/C17H24O3/c1-17(19,11-7-2-3-8-13-18)12-14-20-15-16-9-5-4-6-10-16/h4-6,9-10,18-19H,3,8,11-15H2,1H3
InChIKeyBVCOKRMIFFFFKN-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.51
Rot. Bonds8

About 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol

7-methyl-9-phenylmethoxynon-4-yne-1,7-diol (PubChem CID 14544163) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol.

Molecular Properties

Compound Name7-methyl-9-phenylmethoxynon-4-yne-1,7-diol
PubChem CID14544163
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name7-methyl-9-phenylmethoxynon-4-yne-1,7-diol
SMILESCC(O)(CC#CCCCO)CCOCc1ccccc1
InChIInChI=1S/C17H24O3/c1-17(19,11-7-2-3-8-13-18)12-14-20-15-16-9-5-4-6-10-16/h4-6,9-10,18-19H,3,8,11-15H2,1H3
InChIKeyBVCOKRMIFFFFKN-UHFFFAOYSA-N
XLogP2.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol?
The IUPAC name of 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol (CID 14544163) is 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol.
What is the SMILES notation for 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol?
The canonical SMILES for 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol is CC(O)(CC#CCCCO)CCOCc1ccccc1.
What is the InChIKey of 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol?
The InChIKey is BVCOKRMIFFFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(19,11-7-2-3-8-13-18)12-14-20-15-16-9-5-4-6-10-16/h4-6,9-10,18-19H,3,8,11-15H2,1H3.
What are the key properties of 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol?
7-methyl-9-phenylmethoxynon-4-yne-1,7-diol has a molecular weight of 276.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-phenylmethoxynon-4-yne-1,7-diol is sourced from PubChem (CID 14544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).