(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol

C9H17FO — CID 126590914

IUPAC(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol
SMILESC=C[C@](O)(F)[C@H](C)C(C)(C)C
InChIInChI=1S/C9H17FO/c1-6-9(10,11)7(2)8(3,4)5/h6-7,11H,1H2,2-5H3/t7-,9-/m1/s1
InChIKeyMFSMHWIYVSRYEZ-VXNVDRBHSA-N
MW160.23 g/mol
LogP2.51
Rot. Bonds2

About (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol

(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol (PubChem CID 126590914) has the molecular formula C9H17FO and a molecular weight of 160.23 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol
PubChem CID126590914
Molecular FormulaC9H17FO
Molecular Weight160.23 g/mol
Exact Mass160.13
IUPAC Name(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol
SMILESC=C[C@](O)(F)[C@H](C)C(C)(C)C
InChIInChI=1S/C9H17FO/c1-6-9(10,11)7(2)8(3,4)5/h6-7,11H,1H2,2-5H3/t7-,9-/m1/s1
InChIKeyMFSMHWIYVSRYEZ-VXNVDRBHSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol?
The IUPAC name of (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol (CID 126590914) is (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol?
The canonical SMILES for (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol is C=C[C@](O)(F)[C@H](C)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol?
The InChIKey is MFSMHWIYVSRYEZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H17FO/c1-6-9(10,11)7(2)8(3,4)5/h6-7,11H,1H2,2-5H3/t7-,9-/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol?
(3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol has a molecular weight of 160.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4,5,5-trimethylhex-1-en-3-ol is sourced from PubChem (CID 126590914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).