2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid

C10H13FO2 — CID 10176410

IUPAC2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid
SMILESCC#CCC(F)(CC1CC1)C(=O)O
InChIInChI=1S/C10H13FO2/c1-2-3-6-10(11,9(12)13)7-8-4-5-8/h8H,4-7H2,1H3,(H,12,13)
InChIKeyJXCYJNDERZKXCS-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.99
Rot. Bonds4

About 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid

2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid (PubChem CID 10176410) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid
PubChem CID10176410
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid
SMILESCC#CCC(F)(CC1CC1)C(=O)O
InChIInChI=1S/C10H13FO2/c1-2-3-6-10(11,9(12)13)7-8-4-5-8/h8H,4-7H2,1H3,(H,12,13)
InChIKeyJXCYJNDERZKXCS-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid (CID 10176410) is 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid is CC#CCC(F)(CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid?
The InChIKey is JXCYJNDERZKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2/c1-2-3-6-10(11,9(12)13)7-8-4-5-8/h8H,4-7H2,1H3,(H,12,13).
What are the key properties of 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid?
2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid has a molecular weight of 184.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-2-fluorohex-4-ynoic acid is sourced from PubChem (CID 10176410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).