1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol

C18H26O2 — CID 146002747

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H26O2/c1-5-6-7-8-16(19)12-9-15-10-13-17(14-11-15)20-18(2,3)4/h10-11,13-14,16,19H,5-8H2,1-4H3
InChIKeyARUNHWMBJWVAGY-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.16
Rot. Bonds5

About 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol (PubChem CID 146002747) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
PubChem CID146002747
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H26O2/c1-5-6-7-8-16(19)12-9-15-10-13-17(14-11-15)20-18(2,3)4/h10-11,13-14,16,19H,5-8H2,1-4H3
InChIKeyARUNHWMBJWVAGY-UHFFFAOYSA-N
XLogP4.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.16
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

4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002741
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-yn-2-ol
CID 146002748
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
1-methoxy-4-(3-propylheptadec-1-ynyl)benzene
CID 173120920
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
CID 169487118
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
CID 106226249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol (CID 146002747) is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol is CCCCCC(O)C#Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The InChIKey is ARUNHWMBJWVAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-6-7-8-16(19)12-9-15-10-13-17(14-11-15)20-18(2,3)4/h10-11,13-14,16,19H,5-8H2,1-4H3.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol has a molecular weight of 274.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol is sourced from PubChem (CID 146002747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).