[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol

C14H17ClO2 — CID 114189997

IUPAC[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
SMILESCC(C)(C)C#CCOc1ccc(CO)cc1Cl
InChIInChI=1S/C14H17ClO2/c1-14(2,3)7-4-8-17-13-6-5-11(10-16)9-12(13)15/h5-6,9,16H,8,10H2,1-3H3
InChIKeyGKBNJVBCMHXTKR-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.26
Rot. Bonds3

About [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol

[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol (PubChem CID 114189997) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
PubChem CID114189997
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
SMILESCC(C)(C)C#CCOc1ccc(CO)cc1Cl
InChIInChI=1S/C14H17ClO2/c1-14(2,3)7-4-8-17-13-6-5-11(10-16)9-12(13)15/h5-6,9,16H,8,10H2,1-3H3
InChIKeyGKBNJVBCMHXTKR-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
[3-chloro-4-(4-methoxybutoxy)phenyl]methanol
CID 115777024
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
[3-chloro-4-(2-ethoxyethoxy)phenyl]methanol
CID 55031367
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
CID 65098173
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
[3-chloro-4-(cyclobutylmethoxy)phenyl]methanol
CID 65459443
[3-chloro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528359
[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 139947952
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol?
The IUPAC name of [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol (CID 114189997) is [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol is CC(C)(C)C#CCOc1ccc(CO)cc1Cl.
What is the InChIKey of [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol?
The InChIKey is GKBNJVBCMHXTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-14(2,3)7-4-8-17-13-6-5-11(10-16)9-12(13)15/h5-6,9,16H,8,10H2,1-3H3.
What are the key properties of [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol?
[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol has a molecular weight of 252.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol is sourced from PubChem (CID 114189997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).