12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol

C21H35ClO — CID 171616614

IUPAC12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol
SMILESCC(O)CCCCCCCCCCc1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H35ClO/c1-18(23)14-10-8-6-4-5-7-9-11-15-19-16-12-13-17-20(19)21(2,3)22/h12-13,16-18,23H,4-11,14-15H2,1-3H3
InChIKeyBWJNIKPLQVPORG-UHFFFAOYSA-N
MW338.96 g/mol
LogP6.59
Rot. Bonds12

About 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol

12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol (PubChem CID 171616614) has the molecular formula C21H35ClO and a molecular weight of 338.96 g/mol. Its IUPAC name is 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol.

Molecular Properties

Compound Name12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol
PubChem CID171616614
Molecular FormulaC21H35ClO
Molecular Weight338.96 g/mol
Exact Mass338.24
IUPAC Name12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol
SMILESCC(O)CCCCCCCCCCc1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H35ClO/c1-18(23)14-10-8-6-4-5-7-9-11-15-19-16-12-13-17-20(19)21(2,3)22/h12-13,16-18,23H,4-11,14-15H2,1-3H3
InChIKeyBWJNIKPLQVPORG-UHFFFAOYSA-N
XLogP6.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.96
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
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1-(2-chloroethyl)-2-(2-chloropropan-2-yl)benzene
CID 141208011
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene
CID 168867161
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
6-quinolin-4-ylhexan-2-ol
CID 90935921
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
10-(4-anilinophenyl)decan-2-ol
CID 101298266

Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol?
The IUPAC name of 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol (CID 171616614) is 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol.
What is the SMILES notation for 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol?
The canonical SMILES for 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol is CC(O)CCCCCCCCCCc1ccccc1C(C)(C)Cl.
What is the InChIKey of 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol?
The InChIKey is BWJNIKPLQVPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClO/c1-18(23)14-10-8-6-4-5-7-9-11-15-19-16-12-13-17-20(19)21(2,3)22/h12-13,16-18,23H,4-11,14-15H2,1-3H3.
What are the key properties of 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol?
12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol has a molecular weight of 338.96 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol is sourced from PubChem (CID 171616614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).