(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate

C17H27FO3 — CID 146558084

IUPAC(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)(C)C(C)(F)C(C)(C)COC(=O)C=C
InChIInChI=1S/C17H27FO3/c1-8-13(19)10-11-15(3,4)17(7,18)16(5,6)12-21-14(20)9-2/h8-9H,1-2,10-12H2,3-7H3
InChIKeyKBOJGCOCSJNLBR-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.03
Rot. Bonds9

About (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate

(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate (PubChem CID 146558084) has the molecular formula C17H27FO3 and a molecular weight of 298.40 g/mol. Its IUPAC name is (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate.

Molecular Properties

Compound Name(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate
PubChem CID146558084
Molecular FormulaC17H27FO3
Molecular Weight298.40 g/mol
Exact Mass298.19
IUPAC Name(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate
SMILESC=CC(=O)CCC(C)(C)C(C)(F)C(C)(C)COC(=O)C=C
InChIInChI=1S/C17H27FO3/c1-8-13(19)10-11-15(3,4)17(7,18)16(5,6)12-21-14(20)9-2/h8-9H,1-2,10-12H2,3-7H3
InChIKeyKBOJGCOCSJNLBR-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate?
The IUPAC name of (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate (CID 146558084) is (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate.
What is the SMILES notation for (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate?
The canonical SMILES for (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate is C=CC(=O)CCC(C)(C)C(C)(F)C(C)(C)COC(=O)C=C.
What is the InChIKey of (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate?
The InChIKey is KBOJGCOCSJNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO3/c1-8-13(19)10-11-15(3,4)17(7,18)16(5,6)12-21-14(20)9-2/h8-9H,1-2,10-12H2,3-7H3.
What are the key properties of (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate?
(3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate has a molecular weight of 298.40 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate is sourced from PubChem (CID 146558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).