8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol

C16H33ClO — CID 88588584

IUPAC8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol
SMILESCCCC(O)(C(C)CCC(Cl)CC)C(C)(C)CC
InChIInChI=1S/C16H33ClO/c1-7-12-16(18,15(5,6)9-3)13(4)10-11-14(17)8-2/h13-14,18H,7-12H2,1-6H3
InChIKeyPGDSMVKXCRFRIK-UHFFFAOYSA-N
MW276.89 g/mol
LogP5.39
Rot. Bonds9

About 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol

8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol (PubChem CID 88588584) has the molecular formula C16H33ClO and a molecular weight of 276.89 g/mol. Its IUPAC name is 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol.

Molecular Properties

Compound Name8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol
PubChem CID88588584
Molecular FormulaC16H33ClO
Molecular Weight276.89 g/mol
Exact Mass276.22
IUPAC Name8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol
SMILESCCCC(O)(C(C)CCC(Cl)CC)C(C)(C)CC
InChIInChI=1S/C16H33ClO/c1-7-12-16(18,15(5,6)9-3)13(4)10-11-14(17)8-2/h13-14,18H,7-12H2,1-6H3
InChIKeyPGDSMVKXCRFRIK-UHFFFAOYSA-N
XLogP5.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-3-propylhexane-2,3-diol
CID 69305500
5-chloro-2,2-dimethylheptane
CID 64506638
(5S)-5-chloro-2-methylheptane
CID 3085973
(3S)-2,2-dimethyl-3-propan-2-ylhexan-3-ol
CID 59910933
3,3,4,5-tetramethylheptan-4-ol
CID 22899418
3-chlorohexadecane
CID 63459281
3-chlorohenicosane
CID 87067964
3,4-dimethylnonane-3,7-diol
CID 175238278
2,6,7,7-tetramethyl-6-(3-methylhexan-3-yl)decane
CID 59297460
5,6-dimethyl-5-propyltridecane-4,4-diol
CID 175779679
2-amino-3-methylheptadecan-2-ol
CID 88695872
4-chloro-4-ethyl-3,3,5-trimethylheptane
CID 88777678

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol?
The IUPAC name of 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol (CID 88588584) is 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol.
What is the SMILES notation for 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol?
The canonical SMILES for 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol is CCCC(O)(C(C)CCC(Cl)CC)C(C)(C)CC.
What is the InChIKey of 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol?
The InChIKey is PGDSMVKXCRFRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33ClO/c1-7-12-16(18,15(5,6)9-3)13(4)10-11-14(17)8-2/h13-14,18H,7-12H2,1-6H3.
What are the key properties of 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol?
8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol has a molecular weight of 276.89 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,3,5-trimethyl-4-propyldecan-4-ol is sourced from PubChem (CID 88588584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).