(E)-3-fluoro-2-methylundec-2-enoic acid

C12H21FO2 — CID 87728634

IUPAC(E)-3-fluoro-2-methylundec-2-enoic acid
SMILESCCCCCCCC/C(F)=C(/C)C(=O)O
InChIInChI=1S/C12H21FO2/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h3-9H2,1-2H3,(H,14,15)/b11-10+
InChIKeyRFRVPAQYCBRRAR-ZHACJKMWSA-N
MW216.30 g/mol
LogP4.07
Rot. Bonds8

About (E)-3-fluoro-2-methylundec-2-enoic acid

(E)-3-fluoro-2-methylundec-2-enoic acid (PubChem CID 87728634) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is (E)-3-fluoro-2-methylundec-2-enoic acid.

Molecular Properties

Compound Name(E)-3-fluoro-2-methylundec-2-enoic acid
PubChem CID87728634
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name(E)-3-fluoro-2-methylundec-2-enoic acid
SMILESCCCCCCCC/C(F)=C(/C)C(=O)O
InChIInChI=1S/C12H21FO2/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h3-9H2,1-2H3,(H,14,15)/b11-10+
InChIKeyRFRVPAQYCBRRAR-ZHACJKMWSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-9,10-difluorooctadec-9-ene
CID 101427942
3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
CID 173390355
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
3-amino-2-methyloct-2-enoic acid
CID 173494416
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265
(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
CID 88617074
(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
CID 87206678
3-(dimethylamino)-2-methylnonadec-2-enoic acid
CID 154482732
acetic acid;decane
CID 172853582

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-methylundec-2-enoic acid?
The IUPAC name of (E)-3-fluoro-2-methylundec-2-enoic acid (CID 87728634) is (E)-3-fluoro-2-methylundec-2-enoic acid.
What is the SMILES notation for (E)-3-fluoro-2-methylundec-2-enoic acid?
The canonical SMILES for (E)-3-fluoro-2-methylundec-2-enoic acid is CCCCCCCC/C(F)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-fluoro-2-methylundec-2-enoic acid?
The InChIKey is RFRVPAQYCBRRAR-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H21FO2/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h3-9H2,1-2H3,(H,14,15)/b11-10+.
What are the key properties of (E)-3-fluoro-2-methylundec-2-enoic acid?
(E)-3-fluoro-2-methylundec-2-enoic acid has a molecular weight of 216.30 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-methylundec-2-enoic acid is sourced from PubChem (CID 87728634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).