3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol

C18H34ClFO — CID 142330908

IUPAC3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol
SMILESC=C(CCC(C)C(C)CCCC)C(C)C(F)C(Cl)C(C)O
InChIInChI=1S/C18H34ClFO/c1-7-8-9-12(2)13(3)10-11-14(4)15(5)18(20)17(19)16(6)21/h12-13,15-18,21H,4,7-11H2,1-3,5-6H3
InChIKeyNOIFRWJSHYUYHW-UHFFFAOYSA-N
MW320.92 g/mol
LogP5.75
Rot. Bonds11

About 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol

3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol (PubChem CID 142330908) has the molecular formula C18H34ClFO and a molecular weight of 320.92 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol.

Molecular Properties

Compound Name3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol
PubChem CID142330908
Molecular FormulaC18H34ClFO
Molecular Weight320.92 g/mol
Exact Mass320.23
IUPAC Name3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol
SMILESC=C(CCC(C)C(C)CCCC)C(C)C(F)C(Cl)C(C)O
InChIInChI=1S/C18H34ClFO/c1-7-8-9-12(2)13(3)10-11-14(4)15(5)18(20)17(19)16(6)21/h12-13,15-18,21H,4,7-11H2,1-3,5-6H3
InChIKeyNOIFRWJSHYUYHW-UHFFFAOYSA-N
XLogP5.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.92
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol?
The IUPAC name of 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol (CID 142330908) is 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol.
What is the SMILES notation for 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol?
The canonical SMILES for 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol is C=C(CCC(C)C(C)CCCC)C(C)C(F)C(Cl)C(C)O.
What is the InChIKey of 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol?
The InChIKey is NOIFRWJSHYUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34ClFO/c1-7-8-9-12(2)13(3)10-11-14(4)15(5)18(20)17(19)16(6)21/h12-13,15-18,21H,4,7-11H2,1-3,5-6H3.
What are the key properties of 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol?
3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol has a molecular weight of 320.92 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5,9,10-trimethyl-6-methylidenetetradecan-2-ol is sourced from PubChem (CID 142330908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).