ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid

C13H21FO2 — CID 145135167

IUPACethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(CC(C)C(=O)O)\C(F)=C/C.CC
InChIInChI=1S/C11H15FO2.C2H6/c1-4-6-9(10(12)5-2)7-8(3)11(13)14;1-2/h4-6,8H,1,7H2,2-3H3,(H,13,14);1-2H3/b9-6-,10-5+;
InChIKeyZEPDJMQCLOSHDN-MHAKMCTMSA-N
MW228.31 g/mol
LogP4.11
Rot. Bonds5

About ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid

ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid (PubChem CID 145135167) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Nameethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid
PubChem CID145135167
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Nameethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(CC(C)C(=O)O)\C(F)=C/C.CC
InChIInChI=1S/C11H15FO2.C2H6/c1-4-6-9(10(12)5-2)7-8(3)11(13)14;1-2/h4-6,8H,1,7H2,2-3H3,(H,13,14);1-2H3/b9-6-,10-5+;
InChIKeyZEPDJMQCLOSHDN-MHAKMCTMSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-carbamoyl-2-methylhex-4-enoic acid
CID 58121306
(Z)-3-acetyl-5-methylhex-2-enedioic acid
CID 88891503
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
(3Z)-4-[(E)-1-fluoroprop-1-enyl]-8-methoxy-6-methyl-5-methylideneocta-1,3-diene
CID 88905328
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160
2,6-dimethyloct-7-enoic acid
CID 59229292
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
(3E)-4-fluoro-6-methyl-5-methylidenedeca-1,3-diene
CID 144599508

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid?
The IUPAC name of ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid (CID 145135167) is ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid.
What is the SMILES notation for ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid?
The canonical SMILES for ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid is C=C/C=C(CC(C)C(=O)O)\C(F)=C/C.CC.
What is the InChIKey of ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid?
The InChIKey is ZEPDJMQCLOSHDN-MHAKMCTMSA-N. The full InChI is InChI=1S/C11H15FO2.C2H6/c1-4-6-9(10(12)5-2)7-8(3)11(13)14;1-2/h4-6,8H,1,7H2,2-3H3,(H,13,14);1-2H3/b9-6-,10-5+;.
What are the key properties of ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid?
ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid has a molecular weight of 228.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 145135167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).