(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol

C13H19FO — CID 89393246

IUPAC(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(F)\C(C)=C(/CO)C(C)C(=C)C
InChIInChI=1S/C13H19FO/c1-6-7-13(14)11(5)12(8-15)10(4)9(2)3/h6-7,10,15H,1-2,8H2,3-5H3/b12-11+,13-7+
InChIKeyHXQUCBRSQAVPGS-UBKKISCZSA-N
MW210.29 g/mol
LogP3.55
Rot. Bonds5

About (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol

(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol (PubChem CID 89393246) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol
PubChem CID89393246
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(F)\C(C)=C(/CO)C(C)C(=C)C
InChIInChI=1S/C13H19FO/c1-6-7-13(14)11(5)12(8-15)10(4)9(2)3/h6-7,10,15H,1-2,8H2,3-5H3/b12-11+,13-7+
InChIKeyHXQUCBRSQAVPGS-UBKKISCZSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-fluoro-6-methyl-5-methylidenedeca-1,3-diene
CID 144599508
2-prop-2-enylidenebutane-1,3-diol
CID 175263998
ethane;(3E)-4-fluoro-5-methylideneocta-1,3-dien-6-yne
CID 145351240
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
(2E,4E)-5-fluoro-2,6-dimethylhepta-2,4,6-trien-1-ol
CID 145002435
(3E)-2-fluorohexa-3,5-dien-3-ol
CID 170094362
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
1-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]-4-propan-2-ylpiperazine
CID 170709328
(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one
CID 154979005
(3E)-4,5,7-trimethylocta-1,3,7-triene
CID 178162808
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 143563021
(3E)-3-fluoro-2-(fluoromethoxy)hexa-1,3,5-triene
CID 143908605

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol?
The IUPAC name of (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol (CID 89393246) is (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol is C=C/C=C(F)\C(C)=C(/CO)C(C)C(=C)C.
What is the InChIKey of (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol?
The InChIKey is HXQUCBRSQAVPGS-UBKKISCZSA-N. The full InChI is InChI=1S/C13H19FO/c1-6-7-13(14)11(5)12(8-15)10(4)9(2)3/h6-7,10,15H,1-2,8H2,3-5H3/b12-11+,13-7+.
What are the key properties of (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol?
(2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol has a molecular weight of 210.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-fluoro-3-methyl-2-(3-methylbut-3-en-2-yl)hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 89393246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).