(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one

C14H19FO — CID 154979005

IUPAC(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one
SMILESC=C/C=C(/F)C(=C)C(=O)/C(=C/C(C)C)CC
InChIInChI=1S/C14H19FO/c1-6-8-13(15)11(5)14(16)12(7-2)9-10(3)4/h6,8-10H,1,5,7H2,2-4H3/b12-9+,13-8+
InChIKeyDQCCVMYOWOZRIB-GHEQENTPSA-N
MW222.30 g/mol
LogP4.14
Rot. Bonds6

About (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one

(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one (PubChem CID 154979005) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one.

Molecular Properties

Compound Name(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one
PubChem CID154979005
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one
SMILESC=C/C=C(/F)C(=C)C(=O)/C(=C/C(C)C)CC
InChIInChI=1S/C14H19FO/c1-6-8-13(15)11(5)14(16)12(7-2)9-10(3)4/h6,8-10H,1,5,7H2,2-4H3/b12-9+,13-8+
InChIKeyDQCCVMYOWOZRIB-GHEQENTPSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
CID 163264892
N-[(3Z)-3-ethylhexa-1,3,5-trien-2-yl]acetamide
CID 177208233
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
(3E)-4-fluorohexa-1,3-diene
CID 88586520
(3Z)-3-ethylhexa-1,3,5-trien-2-amine
CID 143431961
ethane;(4Z)-4-[(E)-1-fluoroprop-1-enyl]-2-methylhepta-4,6-dienoic acid
CID 145135167
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 143713384
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
(3E)-3-fluoro-2-(fluoromethoxy)hexa-1,3,5-triene
CID 143908605
(3Z)-3-ethyl-5-fluoro-2,6-dimethylhepta-1,3,5-triene
CID 145100268

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one?
The IUPAC name of (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one (CID 154979005) is (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one.
What is the SMILES notation for (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one?
The canonical SMILES for (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one is C=C/C=C(/F)C(=C)C(=O)/C(=C/C(C)C)CC.
What is the InChIKey of (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one?
The InChIKey is DQCCVMYOWOZRIB-GHEQENTPSA-N. The full InChI is InChI=1S/C14H19FO/c1-6-8-13(15)11(5)14(16)12(7-2)9-10(3)4/h6,8-10H,1,5,7H2,2-4H3/b12-9+,13-8+.
What are the key properties of (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one?
(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one has a molecular weight of 222.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one is sourced from PubChem (CID 154979005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).