(E,3R)-3-ethyl-7-methylnon-6-enoic acid

C12H22O2 — CID 87408150

IUPAC(E,3R)-3-ethyl-7-methylnon-6-enoic acid
SMILESCC/C(C)=C/CC[C@@H](CC)CC(=O)O
InChIInChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14)/b10-7+/t11-/m1/s1
InChIKeyGDEQMXZMFPXPGW-PFEDMVJOSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About (E,3R)-3-ethyl-7-methylnon-6-enoic acid

(E,3R)-3-ethyl-7-methylnon-6-enoic acid (PubChem CID 87408150) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E,3R)-3-ethyl-7-methylnon-6-enoic acid.

Molecular Properties

Compound Name(E,3R)-3-ethyl-7-methylnon-6-enoic acid
PubChem CID87408150
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E,3R)-3-ethyl-7-methylnon-6-enoic acid
SMILESCC/C(C)=C/CC[C@@H](CC)CC(=O)O
InChIInChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14)/b10-7+/t11-/m1/s1
InChIKeyGDEQMXZMFPXPGW-PFEDMVJOSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-7-methylnon-6-enoic acid
CID 118483978
3-ethylhexanedioic acid
CID 18477236
(E)-5-methylhept-4-enoic acid
CID 83694352
(E,3S)-7-methylnon-6-en-3-ol
CID 14103265
3-ethyl-5-sulfanylpentanoic acid
CID 174755850
9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one
CID 54128642
(3-ethyl-7-methylnon-6-enyl) 2-oxopentanoate
CID 156896263
3-ethyloctanoic acid;neodymium
CID 174650378
3-ethylhexadecanoic acid
CID 14298660
bis(3-ethyloctanoic acid);nickel
CID 176656697
(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-ethyl-7-methylnon-6-enoic acid?
The IUPAC name of (E,3R)-3-ethyl-7-methylnon-6-enoic acid (CID 87408150) is (E,3R)-3-ethyl-7-methylnon-6-enoic acid.
What is the SMILES notation for (E,3R)-3-ethyl-7-methylnon-6-enoic acid?
The canonical SMILES for (E,3R)-3-ethyl-7-methylnon-6-enoic acid is CC/C(C)=C/CC[C@@H](CC)CC(=O)O.
What is the InChIKey of (E,3R)-3-ethyl-7-methylnon-6-enoic acid?
The InChIKey is GDEQMXZMFPXPGW-PFEDMVJOSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14)/b10-7+/t11-/m1/s1.
What are the key properties of (E,3R)-3-ethyl-7-methylnon-6-enoic acid?
(E,3R)-3-ethyl-7-methylnon-6-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-ethyl-7-methylnon-6-enoic acid is sourced from PubChem (CID 87408150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).